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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:49:08 UTC

Update Date

2022-03-07 02:53:18 UTC

HMDB ID

HMDB0032316

Secondary Accession Numbers

HMDB32316

Metabolite Identification

Common Name

Hexanal dihexyl acetal

Description

Hexanal dihexyl acetal belongs to the class of organic compounds known as acetals. Acetals are compounds having the structure R2C(OR')2 ( R' not Hydrogen) and thus diethers of geminal diols. Originally, the term was confined to derivatives of aldehydes (one R = H), but it now applies equally to derivatives of ketones (neither R = H ). Mixed acetals have different R' groups. Hexanal dihexyl acetal is a mild, grassy, and green tasting compound. Based on a literature review very few articles have been published on Hexanal dihexyl acetal.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0032316
     RDKit          3D
Hexanal dihexyl acetal
 58 57  0  0  0  0  0  0  0  0999 V2000
   -6.4107    1.9574    0.2966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0695    1.9703    1.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9875    1.3413    0.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7099    1.3990    0.8915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5207    0.8115    0.1427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7305   -0.6283   -0.2007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6783   -1.1425   -0.9006 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5512   -1.1599   -0.3094 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9273   -2.6792   -0.1456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1145   -3.3185    0.6951 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1744   -4.7860    0.9494 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2205   -5.4864   -0.3877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1169   -5.3188   -1.0875 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4537   -0.6520   -1.1955 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3522    0.2767   -0.8800 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9331    1.6049   -0.3743 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1959    2.4385   -0.1217 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0276    2.6565   -1.3312 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2150    3.5137   -0.8893 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7461    4.8397   -0.3275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1781    2.2099    1.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3905    2.7984   -0.4457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5721    1.0027   -0.2233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7305    3.0004    1.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0773    1.3947    1.9479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9473    1.8370   -0.8548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2859    0.2863   -0.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8245    0.8282    1.8339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4739    2.4437    1.1805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7017    0.8390    0.9101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1977    1.3820   -0.7163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8664   -1.1513    0.8001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7016   -0.7949   -0.7324 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5158   -0.7396    0.6869 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9235   -3.0704   -1.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9418   -2.6998    0.2584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2573   -2.8143    1.6565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0856   -3.2300    0.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7067   -5.1860    1.5254 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1038   -4.8867    1.5131 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0124   -5.0813   -1.0126 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3582   -6.5726   -0.1626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1457   -4.3275   -1.5924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1846   -6.0882   -1.8885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9284   -5.4562   -0.3644 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9141    0.4933   -1.8537 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1847   -0.1531   -0.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4532    1.5750    0.6289 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2661    2.1224   -1.0920 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8651    3.3496    0.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7738    1.8555    0.6496 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4837    3.2064   -2.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4737    1.6998   -1.6737 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8229    3.0222   -0.1249 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8122    3.7205   -1.8019 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4762    5.6329   -0.5808 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7753    5.1044   -0.8167 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6410    4.8100    0.7743 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
  8 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  2 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  6 33  1  0
  8 34  1  0
  9 35  1  0
  9 36  1  0
 10 37  1  0
 10 38  1  0
 11 39  1  0
 11 40  1  0
 12 41  1  0
 12 42  1  0
 13 43  1  0
 13 44  1  0
 13 45  1  0
 15 46  1  0
 15 47  1  0
 16 48  1  0
 16 49  1  0
 17 50  1  0
 17 51  1  0
 18 52  1  0
 18 53  1  0
 19 54  1  0
 19 55  1  0
 20 56  1  0
 20 57  1  0
 20 58  1  0
M  END

  Mrv0541 05061306272D          

 20 19  0  0  0  0            999 V2000
    3.8230   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8256   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2533   -5.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1112   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2533   -4.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3967   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388   -4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9664   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6822   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388   -3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6809   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9677   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8243   -2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3954   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2533   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8243   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1099   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
 13 10  1  0  0  0  0
 14 11  1  0  0  0  0
 15 12  1  0  0  0  0
 16 13  1  0  0  0  0
 17 14  1  0  0  0  0
 18 15  1  0  0  0  0
 19 16  1  0  0  0  0
 19 18  1  0  0  0  0
 20 17  1  0  0  0  0
 20 18  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032316

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCOC(CCCCC)OCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C18H38O2/c1-4-7-10-13-16-19-18(15-12-9-6-3)20-17-14-11-8-5-2/h18H,4-17H2,1-3H3

> <INCHI_KEY>
JAMIQGJXDPTFJL-UHFFFAOYSA-N

> <FORMULA>
C18H38O2

> <MOLECULAR_WEIGHT>
286.4931

> <EXACT_MASS>
286.28718046

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
38.8513445135142

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,1-bis(hexyloxy)hexane

> <ALOGPS_LOGP>
6.43

> <JCHEM_LOGP>
6.813859565

> <ALOGPS_LOGS>
-6.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.015899778846094

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
88.13079999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.71e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,1-bis(hexyloxy)hexane

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0032316
     RDKit          3D
Hexanal dihexyl acetal
 58 57  0  0  0  0  0  0  0  0999 V2000
   -6.4107    1.9574    0.2966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0695    1.9703    1.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9875    1.3413    0.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7099    1.3990    0.8915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5207    0.8115    0.1427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7305   -0.6283   -0.2007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6783   -1.1425   -0.9006 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5512   -1.1599   -0.3094 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9273   -2.6792   -0.1456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1145   -3.3185    0.6951 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1744   -4.7860    0.9494 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2205   -5.4864   -0.3877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1169   -5.3188   -1.0875 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4537   -0.6520   -1.1955 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3522    0.2767   -0.8800 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9331    1.6049   -0.3743 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1959    2.4385   -0.1217 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0276    2.6565   -1.3312 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2150    3.5137   -0.8893 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7461    4.8397   -0.3275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1781    2.2099    1.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3905    2.7984   -0.4457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5721    1.0027   -0.2233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7305    3.0004    1.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0773    1.3947    1.9479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9473    1.8370   -0.8548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2859    0.2863   -0.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8245    0.8282    1.8339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4739    2.4437    1.1805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7017    0.8390    0.9101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1977    1.3820   -0.7163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8664   -1.1513    0.8001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7016   -0.7949   -0.7324 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5158   -0.7396    0.6869 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9235   -3.0704   -1.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9418   -2.6998    0.2584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2573   -2.8143    1.6565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0856   -3.2300    0.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7067   -5.1860    1.5254 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1038   -4.8867    1.5131 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0124   -5.0813   -1.0126 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3582   -6.5726   -0.1626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1457   -4.3275   -1.5924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1846   -6.0882   -1.8885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9284   -5.4562   -0.3644 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9141    0.4933   -1.8537 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1847   -0.1531   -0.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4532    1.5750    0.6289 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2661    2.1224   -1.0920 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8651    3.3496    0.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7738    1.8555    0.6496 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4837    3.2064   -2.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4737    1.6998   -1.6737 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8229    3.0222   -0.1249 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8122    3.7205   -1.8019 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4762    5.6329   -0.5808 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7753    5.1044   -0.8167 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6410    4.8100    0.7743 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
  8 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  2 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  6 33  1  0
  8 34  1  0
  9 35  1  0
  9 36  1  0
 10 37  1  0
 10 38  1  0
 11 39  1  0
 11 40  1  0
 12 41  1  0
 12 42  1  0
 13 43  1  0
 13 44  1  0
 13 45  1  0
 15 46  1  0
 15 47  1  0
 16 48  1  0
 16 49  1  0
 17 50  1  0
 17 51  1  0
 18 52  1  0
 18 53  1  0
 19 54  1  0
 19 55  1  0
 20 56  1  0
 20 57  1  0
 20 58  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       7.136  -3.231   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      25.808  -3.231   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      19.139 -10.161   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.470  -4.001   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      24.474  -4.001   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      19.139  -8.621   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.804  -3.231   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      23.141  -3.231   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      17.806  -7.851   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.137  -4.001   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      21.807  -4.001   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      17.806  -6.311   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.471  -3.231   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      20.473  -3.231   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      16.472  -5.541   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.805  -4.001   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      19.139  -4.001   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      16.472  -4.001   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      15.138  -3.231   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      17.806  -3.231   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2    5                                                            
CONECT    3    6                                                            
CONECT    4    1    7                                                       
CONECT    5    2    8                                                       
CONECT    6    3    9                                                       
CONECT    7    4   10                                                       
CONECT    8    5   11                                                       
CONECT    9    6   12                                                       
CONECT   10    7   13                                                       
CONECT   11    8   14                                                       
CONECT   12    9   15                                                       
CONECT   13   10   16                                                       
CONECT   14   11   17                                                       
CONECT   15   12   18                                                       
CONECT   16   13   19                                                       
CONECT   17   14   20                                                       
CONECT   18   15   19   20                                                  
CONECT   19   16   18                                                       
CONECT   20   17   18                                                       
MASTER        0    0    0    0    0    0    0    0   20    0   38    0
END

COMPND    HMDB0032316
HETATM    1  C1  UNL     1      -6.411   1.957   0.297  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.069   1.970   1.004  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.988   1.341   0.114  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.710   1.399   0.892  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.521   0.812   0.143  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.730  -0.628  -0.201  1.00  0.00           C  
HETATM    7  O1  UNL     1      -0.678  -1.143  -0.901  1.00  0.00           O  
HETATM    8  C7  UNL     1       0.551  -1.160  -0.309  1.00  0.00           C  
HETATM    9  C8  UNL     1       0.927  -2.679  -0.146  1.00  0.00           C  
HETATM   10  C9  UNL     1      -0.114  -3.319   0.695  1.00  0.00           C  
HETATM   11  C10 UNL     1       0.174  -4.786   0.949  1.00  0.00           C  
HETATM   12  C11 UNL     1       0.221  -5.486  -0.388  1.00  0.00           C  
HETATM   13  C12 UNL     1      -1.117  -5.319  -1.088  1.00  0.00           C  
HETATM   14  O2  UNL     1       1.454  -0.652  -1.196  1.00  0.00           O  
HETATM   15  C13 UNL     1       2.352   0.277  -0.880  1.00  0.00           C  
HETATM   16  C14 UNL     1       1.933   1.605  -0.374  1.00  0.00           C  
HETATM   17  C15 UNL     1       3.196   2.438  -0.122  1.00  0.00           C  
HETATM   18  C16 UNL     1       4.028   2.656  -1.331  1.00  0.00           C  
HETATM   19  C17 UNL     1       5.215   3.514  -0.889  1.00  0.00           C  
HETATM   20  C18 UNL     1       4.746   4.840  -0.328  1.00  0.00           C  
HETATM   21  H1  UNL     1      -7.178   2.210   1.044  1.00  0.00           H  
HETATM   22  H2  UNL     1      -6.391   2.798  -0.446  1.00  0.00           H  
HETATM   23  H3  UNL     1      -6.572   1.003  -0.223  1.00  0.00           H  
HETATM   24  H4  UNL     1      -4.730   3.000   1.220  1.00  0.00           H  
HETATM   25  H5  UNL     1      -5.077   1.395   1.948  1.00  0.00           H  
HETATM   26  H6  UNL     1      -3.947   1.837  -0.855  1.00  0.00           H  
HETATM   27  H7  UNL     1      -4.286   0.286  -0.067  1.00  0.00           H  
HETATM   28  H8  UNL     1      -2.824   0.828   1.834  1.00  0.00           H  
HETATM   29  H9  UNL     1      -2.474   2.444   1.180  1.00  0.00           H  
HETATM   30  H10 UNL     1      -0.702   0.839   0.910  1.00  0.00           H  
HETATM   31  H11 UNL     1      -1.198   1.382  -0.716  1.00  0.00           H  
HETATM   32  H12 UNL     1      -1.866  -1.151   0.800  1.00  0.00           H  
HETATM   33  H13 UNL     1      -2.702  -0.795  -0.732  1.00  0.00           H  
HETATM   34  H14 UNL     1       0.516  -0.740   0.687  1.00  0.00           H  
HETATM   35  H15 UNL     1       0.923  -3.070  -1.180  1.00  0.00           H  
HETATM   36  H16 UNL     1       1.942  -2.700   0.258  1.00  0.00           H  
HETATM   37  H17 UNL     1      -0.257  -2.814   1.656  1.00  0.00           H  
HETATM   38  H18 UNL     1      -1.086  -3.230   0.128  1.00  0.00           H  
HETATM   39  H19 UNL     1      -0.707  -5.186   1.525  1.00  0.00           H  
HETATM   40  H20 UNL     1       1.104  -4.887   1.513  1.00  0.00           H  
HETATM   41  H21 UNL     1       1.012  -5.081  -1.013  1.00  0.00           H  
HETATM   42  H22 UNL     1       0.358  -6.573  -0.163  1.00  0.00           H  
HETATM   43  H23 UNL     1      -1.146  -4.328  -1.592  1.00  0.00           H  
HETATM   44  H24 UNL     1      -1.185  -6.088  -1.889  1.00  0.00           H  
HETATM   45  H25 UNL     1      -1.928  -5.456  -0.364  1.00  0.00           H  
HETATM   46  H26 UNL     1       2.914   0.493  -1.854  1.00  0.00           H  
HETATM   47  H27 UNL     1       3.185  -0.153  -0.244  1.00  0.00           H  
HETATM   48  H28 UNL     1       1.453   1.575   0.629  1.00  0.00           H  
HETATM   49  H29 UNL     1       1.266   2.122  -1.092  1.00  0.00           H  
HETATM   50  H30 UNL     1       2.865   3.350   0.373  1.00  0.00           H  
HETATM   51  H31 UNL     1       3.774   1.855   0.650  1.00  0.00           H  
HETATM   52  H32 UNL     1       3.484   3.206  -2.098  1.00  0.00           H  
HETATM   53  H33 UNL     1       4.474   1.700  -1.674  1.00  0.00           H  
HETATM   54  H34 UNL     1       5.823   3.022  -0.125  1.00  0.00           H  
HETATM   55  H35 UNL     1       5.812   3.720  -1.802  1.00  0.00           H  
HETATM   56  H36 UNL     1       5.476   5.633  -0.581  1.00  0.00           H  
HETATM   57  H37 UNL     1       3.775   5.104  -0.817  1.00  0.00           H  
HETATM   58  H38 UNL     1       4.641   4.810   0.774  1.00  0.00           H  
CONECT    1    2   21   22   23
CONECT    2    3   24   25
CONECT    3    4   26   27
CONECT    4    5   28   29
CONECT    5    6   30   31
CONECT    6    7   32   33
CONECT    7    8
CONECT    8    9   14   34
CONECT    9   10   35   36
CONECT   10   11   37   38
CONECT   11   12   39   40
CONECT   12   13   41   42
CONECT   13   43   44   45
CONECT   14   15
CONECT   15   16   46   47
CONECT   16   17   48   49
CONECT   17   18   50   51
CONECT   18   19   52   53
CONECT   19   20   54   55
CONECT   20   56   57   58
END

HMDB0032316
     RDKit          3D
Hexanal dihexyl acetal
 58 57  0  0  0  0  0  0  0  0999 V2000
   -6.4107    1.9574    0.2966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0695    1.9703    1.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9875    1.3413    0.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7099    1.3990    0.8915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5207    0.8115    0.1427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7305   -0.6283   -0.2007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6783   -1.1425   -0.9006 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5512   -1.1599   -0.3094 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9273   -2.6792   -0.1456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1145   -3.3185    0.6951 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1744   -4.7860    0.9494 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2205   -5.4864   -0.3877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1169   -5.3188   -1.0875 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4537   -0.6520   -1.1955 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3522    0.2767   -0.8800 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9331    1.6049   -0.3743 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1959    2.4385   -0.1217 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0276    2.6565   -1.3312 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2150    3.5137   -0.8893 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7461    4.8397   -0.3275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1781    2.2099    1.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3905    2.7984   -0.4457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5721    1.0027   -0.2233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7305    3.0004    1.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0773    1.3947    1.9479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9473    1.8370   -0.8548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2859    0.2863   -0.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8245    0.8282    1.8339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4739    2.4437    1.1805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7017    0.8390    0.9101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1977    1.3820   -0.7163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8664   -1.1513    0.8001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7016   -0.7949   -0.7324 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5158   -0.7396    0.6869 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9235   -3.0704   -1.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9418   -2.6998    0.2584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2573   -2.8143    1.6565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0856   -3.2300    0.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7067   -5.1860    1.5254 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1038   -4.8867    1.5131 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0124   -5.0813   -1.0126 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3582   -6.5726   -0.1626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1457   -4.3275   -1.5924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1846   -6.0882   -1.8885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9284   -5.4562   -0.3644 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9141    0.4933   -1.8537 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1847   -0.1531   -0.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4532    1.5750    0.6289 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2661    2.1224   -1.0920 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8651    3.3496    0.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7738    1.8555    0.6496 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4837    3.2064   -2.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4737    1.6998   -1.6737 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8229    3.0222   -0.1249 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8122    3.7205   -1.8019 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4762    5.6329   -0.5808 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7753    5.1044   -0.8167 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6410    4.8100    0.7743 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
  8 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  2 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  6 33  1  0
  8 34  1  0
  9 35  1  0
  9 36  1  0
 10 37  1  0
 10 38  1  0
 11 39  1  0
 11 40  1  0
 12 41  1  0
 12 42  1  0
 13 43  1  0
 13 44  1  0
 13 45  1  0
 15 46  1  0
 15 47  1  0
 16 48  1  0
 16 49  1  0
 17 50  1  0
 17 51  1  0
 18 52  1  0
 18 53  1  0
 19 54  1  0
 19 55  1  0
 20 56  1  0
 20 57  1  0
 20 58  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1,1-Bis(hexyloxy)-hexane	HMDB
1,1-Bis(hexyloxy)hexane	HMDB

Chemical Formula

C₁₈H₃₈O₂

Average Molecular Weight

286.4931

Monoisotopic Molecular Weight

286.28718046

IUPAC Name

1,1-bis(hexyloxy)hexane

Traditional Name

1,1-bis(hexyloxy)hexane

CAS Registry Number

33673-65-3

SMILES

CCCCCCOC(CCCCC)OCCCCCC

InChI Identifier

InChI=1S/C18H38O2/c1-4-7-10-13-16-19-18(15-12-9-6-3)20-17-14-11-8-5-2/h18H,4-17H2,1-3H3

InChI Key

JAMIQGJXDPTFJL-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as acetals. Acetals are compounds having the structure R2C(OR')2 ( R' not Hydrogen) and thus diethers of geminal diols. Originally, the term was confined to derivatives of aldehydes (one R = H), but it now applies equally to derivatives of ketones (neither R = H ). Mixed acetals have different R' groups.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Ethers

Direct Parent

Acetals

Alternative Parents

Hydrocarbon derivatives

Substituents

Acetal
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Cellular substructure

Source

Endogenous

Endogenous (HMDB: HMDB0032316)

Exogenous

Food

Food (HMDB: HMDB0032316)

Exogenous (HMDB: HMDB0032316)

Process

Naturally occurring process

Biological process

Cellular process

Cell signaling (HMDB: HMDB0032316)

Role

Biological role

Energy source (HMDB: HMDB0032316)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0032316)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	4.7e-05 g/L	ALOGPS
logP	6.43	ALOGPS
logP	6.81	ChemAxon
logS	-6.8	ALOGPS
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	18.46 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	88.13 m³·mol⁻¹	ChemAxon
Polarizability	38.85 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	170.951	31661259
DarkChem	[M-H]-	170.507	31661259
DeepCCS	[M+H]+	174.103	30932474
DeepCCS	[M-H]-	171.344	30932474
DeepCCS	[M-2H]-	206.914	30932474
DeepCCS	[M+Na]+	182.664	30932474
AllCCS	[M+H]+	185.4	32859911
AllCCS	[M+H-H2O]+	182.8	32859911
AllCCS	[M+NH4]+	187.8	32859911
AllCCS	[M+Na]+	188.5	32859911
AllCCS	[M-H]-	177.1	32859911
AllCCS	[M+Na-2H]-	178.3	32859911
AllCCS	[M+HCOO]-	179.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Hexanal dihexyl acetal	CCCCCCOC(CCCCC)OCCCCCC	2019.6	Standard polar	33892256
Hexanal dihexyl acetal	CCCCCCOC(CCCCC)OCCCCCC	1841.4	Standard non polar	33892256
Hexanal dihexyl acetal	CCCCCCOC(CCCCC)OCCCCCC	1829.2	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - Hexanal dihexyl acetal EI-B (Non-derivatized)	splash10-000f-9100000000-73516d92d4f0236c340f	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Hexanal dihexyl acetal EI-B (Non-derivatized)	splash10-000f-9100000000-73516d92d4f0236c340f	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hexanal dihexyl acetal GC-MS (Non-derivatized) - 70eV, Positive	splash10-000i-8980000000-6290a4bac34e955d8269	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hexanal dihexyl acetal GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hexanal dihexyl acetal GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexanal dihexyl acetal 10V, Positive-QTOF	splash10-000i-3290000000-46d982dc2b90e6054bab	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexanal dihexyl acetal 20V, Positive-QTOF	splash10-000i-9410000000-369469cbadf619046276	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexanal dihexyl acetal 40V, Positive-QTOF	splash10-052u-9010000000-ebcaec9c896b56832a08	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexanal dihexyl acetal 10V, Negative-QTOF	splash10-000i-1290000000-50399da77348bc3ed673	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexanal dihexyl acetal 20V, Negative-QTOF	splash10-0ue9-5890000000-e3271370478dee21e381	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexanal dihexyl acetal 40V, Negative-QTOF	splash10-0fsj-8910000000-44deb184b2a986819179	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexanal dihexyl acetal 10V, Negative-QTOF	splash10-000i-0290000000-9a235d9bb960d93025f9	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexanal dihexyl acetal 20V, Negative-QTOF	splash10-0udr-2890000000-e7ee18ad683b29716ec5	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexanal dihexyl acetal 40V, Negative-QTOF	splash10-0fba-3900000000-28a7a163e84ddf394da9	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexanal dihexyl acetal 10V, Positive-QTOF	splash10-000i-9420000000-3e5d6e1408f12e6d6728	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexanal dihexyl acetal 20V, Positive-QTOF	splash10-000i-9200000000-d2bdf7d00dec036de965	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexanal dihexyl acetal 40V, Positive-QTOF	splash10-053i-9600000000-fe4d58c1fe3470ad8781	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB009564

KNApSAcK ID

Not Available

Chemspider ID

105939

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

118530

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). EAFUS: Everything Added to Food in the United States.. .

Showing metabocard for Hexanal dihexyl acetal (HMDB0032316)

MOL for HMDB0032316 (Hexanal dihexyl acetal)

3D MOL for HMDB0032316 (Hexanal dihexyl acetal)

3D SDF for HMDB0032316 (Hexanal dihexyl acetal)

3D-SDF for HMDB0032316 (Hexanal dihexyl acetal)

PDB for HMDB0032316 (Hexanal dihexyl acetal)

3D PDB for HMDB0032316 (Hexanal dihexyl acetal)

SMILES for HMDB0032316 (Hexanal dihexyl acetal)

INCHI for HMDB0032316 (Hexanal dihexyl acetal)

Structure for HMDB0032316 (Hexanal dihexyl acetal)

3D Structure for HMDB0032316 (Hexanal dihexyl acetal)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra