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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:49:09 UTC

Update Date

2022-03-07 02:53:18 UTC

HMDB ID

HMDB0032317

Secondary Accession Numbers

HMDB32317

Metabolite Identification

Common Name

Hexanal hexyl isoamyl acetal

Description

Hexanal hexyl isoamyl 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 hexyl isoamyl acetal is a sweet and green tasting compound. Based on a literature review very few articles have been published on Hexanal hexyl isoamyl acetal.

Structure

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

HMDB0032317
     RDKit          3D
Hexanal hexyl isoamyl acetal
 55 54  0  0  0  0  0  0  0  0999 V2000
    6.8185    0.6940   -0.5817 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5438    1.2364   -1.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3189    0.7900   -0.3736 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1514   -0.6922   -0.3579 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -1.0411    0.4257 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6536   -0.4399   -0.1557 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6054   -0.8522    0.6717 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6368   -0.3455    0.2221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4463   -1.5929   -0.1376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5879   -2.4488    1.1028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3743   -3.7012    0.8365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7683   -3.4266    0.3540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4541   -4.7611    0.1228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1921    0.3511    1.2550 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4193    1.6986    1.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3797    1.8767   -0.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6915    3.3225   -0.3822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2960    4.0592    0.7651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5048    4.0788   -0.8911 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8127   -0.3767   -0.3560 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6257    0.9139   -1.3344 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1344    1.2541    0.3351 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4182    1.0462   -2.2129 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5841    2.3542   -1.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3501    1.1741    0.6488 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4370    1.2411   -0.9124 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1820   -1.1631   -1.3398 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0112   -1.1331    0.2226 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7617   -2.1592    0.4387 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0056   -0.7597    1.4933 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7043    0.6676   -0.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5277   -0.7467   -1.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4103    0.2447   -0.6768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9607   -2.1282   -0.9692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4497   -1.2892   -0.4614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1356   -1.8248    1.8557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5857   -2.7226    1.4500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8519   -4.2708    0.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3974   -4.3311    1.7476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7389   -2.8642   -0.5983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3599   -2.8252    1.0688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9703   -5.1408    1.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1645   -4.6097   -0.7249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6792   -5.5064   -0.1796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4302    2.1641    0.8601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7775    2.1198    2.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9734    1.4323   -1.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3334    1.3438    0.1303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4510    3.3088   -1.2154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0450    4.7887    0.3786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5205    4.6969    1.2774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8326    3.4169    1.4846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3995    3.8470   -1.9820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7722    5.1716   -0.8451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5689    3.8597   -0.3587 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
 17 19  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  2 24  1  0
  3 25  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  5 30  1  0
  6 31  1  0
  6 32  1  0
  8 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  0
 11 39  1  0
 12 40  1  0
 12 41  1  0
 13 42  1  0
 13 43  1  0
 13 44  1  0
 15 45  1  0
 15 46  1  0
 16 47  1  0
 16 48  1  0
 17 49  1  0
 18 50  1  0
 18 51  1  0
 18 52  1  0
 19 53  1  0
 19 54  1  0
 19 55  1  0
M  END


  Mrv0541 05061306272D          

 19 18  0  0  0  0            999 V2000
    0.0054    4.3815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8732    7.7883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5453    4.9493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3814    3.5298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3814    7.1258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3167    4.9493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5619    7.2205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1363    4.8546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0701    6.5580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6280    5.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2506    6.6527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2341    4.3815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4476    5.4224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9062    5.1385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0536    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7589    5.9902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9393    6.0849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0867    5.2332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 14 11  1  0  0  0  0
 15 13  1  0  0  0  0
 16  3  1  0  0  0  0
 16  4  1  0  0  0  0
 16 13  1  0  0  0  0
 17 12  1  0  0  0  0
 18 14  1  0  0  0  0
 18 17  1  0  0  0  0
 19 15  1  0  0  0  0
 19 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032317

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCOC(CCCCC)OCCC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C17H36O2/c1-5-7-9-11-14-18-17(12-10-8-6-2)19-15-13-16(3)4/h16-17H,5-15H2,1-4H3

> <INCHI_KEY>
BFNIPPNBSJGEQI-UHFFFAOYSA-N

> <FORMULA>
C17H36O2

> <MOLECULAR_WEIGHT>
272.4665

> <EXACT_MASS>
272.271530396

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
36.378125744959846

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(hexyloxy)-1-(3-methylbutoxy)hexane

> <ALOGPS_LOGP>
6.07

> <JCHEM_LOGP>
6.211741331333332

> <ALOGPS_LOGS>
-6.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.01593464602015

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
83.47739999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.19e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(hexyloxy)-1-(3-methylbutoxy)hexane

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0032317
     RDKit          3D
Hexanal hexyl isoamyl acetal
 55 54  0  0  0  0  0  0  0  0999 V2000
    6.8185    0.6940   -0.5817 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5438    1.2364   -1.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3189    0.7900   -0.3736 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1514   -0.6922   -0.3579 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -1.0411    0.4257 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6536   -0.4399   -0.1557 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6054   -0.8522    0.6717 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6368   -0.3455    0.2221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4463   -1.5929   -0.1376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5879   -2.4488    1.1028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3743   -3.7012    0.8365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7683   -3.4266    0.3540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4541   -4.7611    0.1228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1921    0.3511    1.2550 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4193    1.6986    1.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3797    1.8767   -0.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6915    3.3225   -0.3822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2960    4.0592    0.7651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5048    4.0788   -0.8911 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8127   -0.3767   -0.3560 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6257    0.9139   -1.3344 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1344    1.2541    0.3351 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4182    1.0462   -2.2129 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5841    2.3542   -1.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3501    1.1741    0.6488 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4370    1.2411   -0.9124 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1820   -1.1631   -1.3398 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0112   -1.1331    0.2226 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7617   -2.1592    0.4387 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0056   -0.7597    1.4933 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7043    0.6676   -0.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5277   -0.7467   -1.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4103    0.2447   -0.6768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9607   -2.1282   -0.9692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4497   -1.2892   -0.4614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1356   -1.8248    1.8557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5857   -2.7226    1.4500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8519   -4.2708    0.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3974   -4.3311    1.7476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7389   -2.8642   -0.5983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3599   -2.8252    1.0688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9703   -5.1408    1.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1645   -4.6097   -0.7249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6792   -5.5064   -0.1796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4302    2.1641    0.8601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7775    2.1198    2.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9734    1.4323   -1.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3334    1.3438    0.1303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4510    3.3088   -1.2154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0450    4.7887    0.3786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5205    4.6969    1.2774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8326    3.4169    1.4846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3995    3.8470   -1.9820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7722    5.1716   -0.8451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5689    3.8597   -0.3587 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
 17 19  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  2 24  1  0
  3 25  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  5 30  1  0
  6 31  1  0
  6 32  1  0
  8 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  0
 11 39  1  0
 12 40  1  0
 12 41  1  0
 13 42  1  0
 13 43  1  0
 13 44  1  0
 15 45  1  0
 15 46  1  0
 16 47  1  0
 16 48  1  0
 17 49  1  0
 18 50  1  0
 18 51  1  0
 18 52  1  0
 19 53  1  0
 19 54  1  0
 19 55  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       0.010   8.179   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.697  14.538   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.085   9.239   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.779   6.589   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.540   8.002   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.779  13.301   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.458   9.239   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.249  13.478   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.988   9.062   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.331  12.242   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.906  10.299   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.801  12.418   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.637   8.179   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.436  10.122   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      11.025   9.592   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.167   8.002   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.883  11.182   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       7.353  11.358   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       9.495   9.769   0.000  0.00  0.00           O+0
CONECT    1    5                                                            
CONECT    2    6                                                            
CONECT    3   16                                                            
CONECT    4   16                                                            
CONECT    5    1    7                                                       
CONECT    6    2    8                                                       
CONECT    7    5    9                                                       
CONECT    8    6   10                                                       
CONECT    9    7   11                                                       
CONECT   10    8   12                                                       
CONECT   11    9   14                                                       
CONECT   12   10   17                                                       
CONECT   13   15   16                                                       
CONECT   14   11   18                                                       
CONECT   15   13   19                                                       
CONECT   16    3    4   13                                                  
CONECT   17   12   18   19                                                  
CONECT   18   14   17                                                       
CONECT   19   15   17                                                       
MASTER        0    0    0    0    0    0    0    0   19    0   36    0
END

COMPND    HMDB0032317
HETATM    1  C1  UNL     1       6.818   0.694  -0.582  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.544   1.236  -1.140  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.319   0.790  -0.374  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.151  -0.692  -0.358  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.913  -1.041   0.426  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.654  -0.440  -0.156  1.00  0.00           C  
HETATM    7  O1  UNL     1       0.605  -0.852   0.672  1.00  0.00           O  
HETATM    8  C7  UNL     1      -0.637  -0.345   0.222  1.00  0.00           C  
HETATM    9  C8  UNL     1      -1.446  -1.593  -0.138  1.00  0.00           C  
HETATM   10  C9  UNL     1      -1.588  -2.449   1.103  1.00  0.00           C  
HETATM   11  C10 UNL     1      -2.374  -3.701   0.837  1.00  0.00           C  
HETATM   12  C11 UNL     1      -3.768  -3.427   0.354  1.00  0.00           C  
HETATM   13  C12 UNL     1      -4.454  -4.761   0.123  1.00  0.00           C  
HETATM   14  O2  UNL     1      -1.192   0.351   1.255  1.00  0.00           O  
HETATM   15  C13 UNL     1      -1.419   1.699   1.041  1.00  0.00           C  
HETATM   16  C14 UNL     1      -2.380   1.877  -0.080  1.00  0.00           C  
HETATM   17  C15 UNL     1      -2.692   3.323  -0.382  1.00  0.00           C  
HETATM   18  C16 UNL     1      -3.296   4.059   0.765  1.00  0.00           C  
HETATM   19  C17 UNL     1      -1.505   4.079  -0.891  1.00  0.00           C  
HETATM   20  H1  UNL     1       6.813  -0.377  -0.356  1.00  0.00           H  
HETATM   21  H2  UNL     1       7.626   0.914  -1.334  1.00  0.00           H  
HETATM   22  H3  UNL     1       7.134   1.254   0.335  1.00  0.00           H  
HETATM   23  H4  UNL     1       5.418   1.046  -2.213  1.00  0.00           H  
HETATM   24  H5  UNL     1       5.584   2.354  -1.026  1.00  0.00           H  
HETATM   25  H6  UNL     1       4.350   1.174   0.649  1.00  0.00           H  
HETATM   26  H7  UNL     1       3.437   1.241  -0.912  1.00  0.00           H  
HETATM   27  H8  UNL     1       4.182  -1.163  -1.340  1.00  0.00           H  
HETATM   28  H9  UNL     1       5.011  -1.133   0.223  1.00  0.00           H  
HETATM   29  H10 UNL     1       2.762  -2.159   0.439  1.00  0.00           H  
HETATM   30  H11 UNL     1       3.006  -0.760   1.493  1.00  0.00           H  
HETATM   31  H12 UNL     1       1.704   0.668  -0.021  1.00  0.00           H  
HETATM   32  H13 UNL     1       1.528  -0.747  -1.198  1.00  0.00           H  
HETATM   33  H14 UNL     1      -0.410   0.245  -0.677  1.00  0.00           H  
HETATM   34  H15 UNL     1      -0.961  -2.128  -0.969  1.00  0.00           H  
HETATM   35  H16 UNL     1      -2.450  -1.289  -0.461  1.00  0.00           H  
HETATM   36  H17 UNL     1      -2.136  -1.825   1.856  1.00  0.00           H  
HETATM   37  H18 UNL     1      -0.586  -2.723   1.450  1.00  0.00           H  
HETATM   38  H19 UNL     1      -1.852  -4.271   0.031  1.00  0.00           H  
HETATM   39  H20 UNL     1      -2.397  -4.331   1.748  1.00  0.00           H  
HETATM   40  H21 UNL     1      -3.739  -2.864  -0.598  1.00  0.00           H  
HETATM   41  H22 UNL     1      -4.360  -2.825   1.069  1.00  0.00           H  
HETATM   42  H23 UNL     1      -4.970  -5.141   1.010  1.00  0.00           H  
HETATM   43  H24 UNL     1      -5.165  -4.610  -0.725  1.00  0.00           H  
HETATM   44  H25 UNL     1      -3.679  -5.506  -0.180  1.00  0.00           H  
HETATM   45  H26 UNL     1      -0.430   2.164   0.860  1.00  0.00           H  
HETATM   46  H27 UNL     1      -1.777   2.120   2.003  1.00  0.00           H  
HETATM   47  H28 UNL     1      -1.973   1.432  -1.003  1.00  0.00           H  
HETATM   48  H29 UNL     1      -3.333   1.344   0.130  1.00  0.00           H  
HETATM   49  H30 UNL     1      -3.451   3.309  -1.215  1.00  0.00           H  
HETATM   50  H31 UNL     1      -4.045   4.789   0.379  1.00  0.00           H  
HETATM   51  H32 UNL     1      -2.521   4.697   1.277  1.00  0.00           H  
HETATM   52  H33 UNL     1      -3.833   3.417   1.485  1.00  0.00           H  
HETATM   53  H34 UNL     1      -1.400   3.847  -1.982  1.00  0.00           H  
HETATM   54  H35 UNL     1      -1.772   5.172  -0.845  1.00  0.00           H  
HETATM   55  H36 UNL     1      -0.569   3.860  -0.359  1.00  0.00           H  
CONECT    1    2   20   21   22
CONECT    2    3   23   24
CONECT    3    4   25   26
CONECT    4    5   27   28
CONECT    5    6   29   30
CONECT    6    7   31   32
CONECT    7    8
CONECT    8    9   14   33
CONECT    9   10   34   35
CONECT   10   11   36   37
CONECT   11   12   38   39
CONECT   12   13   40   41
CONECT   13   42   43   44
CONECT   14   15
CONECT   15   16   45   46
CONECT   16   17   47   48
CONECT   17   18   19   49
CONECT   18   50   51   52
CONECT   19   53   54   55
END

HMDB0032317
     RDKit          3D
Hexanal hexyl isoamyl acetal
 55 54  0  0  0  0  0  0  0  0999 V2000
    6.8185    0.6940   -0.5817 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5438    1.2364   -1.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3189    0.7900   -0.3736 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1514   -0.6922   -0.3579 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -1.0411    0.4257 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6536   -0.4399   -0.1557 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6054   -0.8522    0.6717 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6368   -0.3455    0.2221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4463   -1.5929   -0.1376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5879   -2.4488    1.1028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3743   -3.7012    0.8365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7683   -3.4266    0.3540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4541   -4.7611    0.1228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1921    0.3511    1.2550 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4193    1.6986    1.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3797    1.8767   -0.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6915    3.3225   -0.3822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2960    4.0592    0.7651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5048    4.0788   -0.8911 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8127   -0.3767   -0.3560 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6257    0.9139   -1.3344 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1344    1.2541    0.3351 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4182    1.0462   -2.2129 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5841    2.3542   -1.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3501    1.1741    0.6488 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4370    1.2411   -0.9124 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1820   -1.1631   -1.3398 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0112   -1.1331    0.2226 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7617   -2.1592    0.4387 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0056   -0.7597    1.4933 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7043    0.6676   -0.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5277   -0.7467   -1.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4103    0.2447   -0.6768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9607   -2.1282   -0.9692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4497   -1.2892   -0.4614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1356   -1.8248    1.8557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5857   -2.7226    1.4500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8519   -4.2708    0.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3974   -4.3311    1.7476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7389   -2.8642   -0.5983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3599   -2.8252    1.0688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9703   -5.1408    1.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1645   -4.6097   -0.7249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6792   -5.5064   -0.1796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4302    2.1641    0.8601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7775    2.1198    2.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9734    1.4323   -1.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3334    1.3438    0.1303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4510    3.3088   -1.2154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0450    4.7887    0.3786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5205    4.6969    1.2774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8326    3.4169    1.4846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3995    3.8470   -1.9820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7722    5.1716   -0.8451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5689    3.8597   -0.3587 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
 17 19  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  2 24  1  0
  3 25  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  5 30  1  0
  6 31  1  0
  6 32  1  0
  8 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  0
 11 39  1  0
 12 40  1  0
 12 41  1  0
 13 42  1  0
 13 43  1  0
 13 44  1  0
 15 45  1  0
 15 46  1  0
 16 47  1  0
 16 48  1  0
 17 49  1  0
 18 50  1  0
 18 51  1  0
 18 52  1  0
 19 53  1  0
 19 54  1  0
 19 55  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1,1-Bis(3-methylbutoxy)-hexane	HMDB
1,1-Bis(3-methylbutoxy)hexane	HMDB

Chemical Formula

C₁₇H₃₆O₂

Average Molecular Weight

272.4665

Monoisotopic Molecular Weight

272.271530396

IUPAC Name

1-(hexyloxy)-1-(3-methylbutoxy)hexane

Traditional Name

1-(hexyloxy)-1-(3-methylbutoxy)hexane

CAS Registry Number

896447-13-5

SMILES

CCCCCCOC(CCCCC)OCCC(C)C

InChI Identifier

InChI=1S/C17H36O2/c1-5-7-9-11-14-18-17(12-10-8-6-2)19-15-13-16(3)4/h16-17H,5-15H2,1-4H3

InChI Key

BFNIPPNBSJGEQI-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

Cell membrane (HMDB: HMDB0032317)

Cellular substructure

Extracellular (HMDB: HMDB0032317)
Membrane (HMDB: HMDB0032317)

Source

Endogenous

Endogenous (HMDB: HMDB0032317)

Exogenous

Food

Food (HMDB: HMDB0032317)

Process

Naturally occurring process

Biological process

Cellular process

Cell signaling (HMDB: HMDB0032317)

Role

Biological role

Energy source (HMDB: HMDB0032317)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0032317)

Emulsifier (HMDB: HMDB0032317)

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	6.2e-05 g/L	ALOGPS
logP	6.07	ALOGPS
logP	6.21	ChemAxon
logS	-6.6	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	14	ChemAxon
Refractivity	83.48 m³·mol⁻¹	ChemAxon
Polarizability	36.38 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]+	168.876	31661259
DarkChem	[M-H]-	165.911	31661259
DeepCCS	[M+H]+	175.107	30932474
DeepCCS	[M-H]-	171.301	30932474
DeepCCS	[M-2H]-	208.258	30932474
DeepCCS	[M+Na]+	184.069	30932474
AllCCS	[M+H]+	180.1	32859911
AllCCS	[M+H-H2O]+	177.3	32859911
AllCCS	[M+NH4]+	182.7	32859911
AllCCS	[M+Na]+	183.4	32859911
AllCCS	[M-H]-	171.8	32859911
AllCCS	[M+Na-2H]-	173.3	32859911
AllCCS	[M+HCOO]-	174.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Hexanal hexyl isoamyl acetal	CCCCCCOC(CCCCC)OCCC(C)C	1831.6	Standard polar	33892256
Hexanal hexyl isoamyl acetal	CCCCCCOC(CCCCC)OCCC(C)C	1702.6	Standard non polar	33892256
Hexanal hexyl isoamyl acetal	CCCCCCOC(CCCCC)OCCC(C)C	1697.2	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Hexanal hexyl isoamyl acetal GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-9650000000-d68ca3fd1884cad9fb00	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hexanal hexyl isoamyl acetal GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hexanal hexyl isoamyl 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 hexyl isoamyl acetal 10V, Positive-QTOF	splash10-00di-7390000000-6d4b00888dbc87cac20e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexanal hexyl isoamyl acetal 20V, Positive-QTOF	splash10-0079-9200000000-2f7461261638c8d76d2a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexanal hexyl isoamyl acetal 40V, Positive-QTOF	splash10-0abl-9000000000-8e9c5a34495969cc824c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexanal hexyl isoamyl acetal 10V, Negative-QTOF	splash10-00di-4590000000-8a7f1a6f6843fecfe858	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexanal hexyl isoamyl acetal 20V, Negative-QTOF	splash10-0uys-7930000000-4437899d2ba6f4c0d72a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexanal hexyl isoamyl acetal 40V, Negative-QTOF	splash10-014j-9500000000-1c1011d103b6bd4dbbf4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexanal hexyl isoamyl acetal 10V, Positive-QTOF	splash10-00dr-9710000000-071e260b552fa030476b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexanal hexyl isoamyl acetal 20V, Positive-QTOF	splash10-0fe0-9500000000-007a62ac03ae28e690df	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexanal hexyl isoamyl acetal 40V, Positive-QTOF	splash10-05g3-9000000000-a09be89ca9853ef5411b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexanal hexyl isoamyl acetal 10V, Negative-QTOF	splash10-00di-2290000000-da828c49e6461bfef621	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexanal hexyl isoamyl acetal 20V, Negative-QTOF	splash10-0frj-7940000000-cf859b2e930388191ce2	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexanal hexyl isoamyl acetal 40V, Negative-QTOF	splash10-0gba-3900000000-ab45980ccb4f7d29abaf	2021-09-22	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

FDB009565

KNApSAcK ID

Not Available

Chemspider ID

21105913

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

57355543

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 hexyl isoamyl acetal (HMDB0032317)

MOL for HMDB0032317 (Hexanal hexyl isoamyl acetal)

3D MOL for HMDB0032317 (Hexanal hexyl isoamyl acetal)

3D SDF for HMDB0032317 (Hexanal hexyl isoamyl acetal)

3D-SDF for HMDB0032317 (Hexanal hexyl isoamyl acetal)

PDB for HMDB0032317 (Hexanal hexyl isoamyl acetal)

3D PDB for HMDB0032317 (Hexanal hexyl isoamyl acetal)

SMILES for HMDB0032317 (Hexanal hexyl isoamyl acetal)

INCHI for HMDB0032317 (Hexanal hexyl isoamyl acetal)

Structure for HMDB0032317 (Hexanal hexyl isoamyl acetal)

3D Structure for HMDB0032317 (Hexanal hexyl isoamyl acetal)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra