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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:48:10 UTC

Update Date

2022-03-07 02:53:15 UTC

HMDB ID

HMDB0032154

Secondary Accession Numbers

HMDB32154

Metabolite Identification

Common Name

Acetaldehyde hexyl isoamyl acetal

Description

Acetaldehyde hexyl isoamyl acetal, also known as 1-[1-(3-methylbutoxy)ethoxy]-hexane, 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. Based on a literature review very few articles have been published on Acetaldehyde hexyl isoamyl acetal.

Structure

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

HMDB0032154
     RDKit          3D
Acetaldehyde hexyl isoamyl acetal
 43 42  0  0  0  0  0  0  0  0999 V2000
    4.3796    1.5150   -2.3428 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0680    0.6331   -1.3284 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0717    0.0119   -0.3634 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1142   -0.8085   -1.1669 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0570   -1.4999   -0.3600 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2155   -0.5103    0.3914 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2304   -1.1525    1.1395 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5620   -0.2784    1.8429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3551   -0.5400    3.3177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8631   -0.4091    1.4410 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4035    0.7723    0.9774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8225    0.6334    0.5382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9999   -0.3631   -0.5809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1761    0.0923   -1.7860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4402   -0.4042   -1.0431 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1825    2.1111   -2.8453 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9353    0.8784   -3.1355 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6615    2.1732   -1.8435 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5712   -0.1771   -1.8971 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8154    1.1942   -0.7500 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6585   -0.6681    0.2934 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6140    0.7828    0.2564 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7211   -1.5955   -1.6916 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6395   -0.1738   -1.9558 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5861   -2.2007    0.3259 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4336   -2.1498   -1.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8257    0.1721    0.9794 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6788    0.1062   -0.3774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2656    0.7998    1.6826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0819    0.0121    3.9496 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6510   -0.1140    3.5763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3007   -1.6111    3.5552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4112    1.4784    1.8593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7731    1.2695    0.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5149    0.3614    1.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1610    1.6290    0.1716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6810   -1.3707   -0.3226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3192   -0.5871   -1.9716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7675    0.1219   -2.7099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8004    1.1204   -1.6000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9296   -1.2535   -0.4994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9809    0.5363   -0.8074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5011   -0.5375   -2.1425 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
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  2 20  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  0
  4 24  1  0
  5 25  1  0
  5 26  1  0
  6 27  1  0
  6 28  1  0
  8 29  1  0
  9 30  1  0
  9 31  1  0
  9 32  1  0
 11 33  1  0
 11 34  1  0
 12 35  1  0
 12 36  1  0
 13 37  1  0
 14 38  1  0
 14 39  1  0
 14 40  1  0
 15 41  1  0
 15 42  1  0
 15 43  1  0
M  END

 
  Mrv0541 02241221342D          

 15 14  0  0  0  0            999 V2000
   -2.9686    0.2946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2541   -0.1179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5396    0.2946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8252   -0.1179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1107    0.2946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6038   -0.1179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3183    0.2946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0327   -0.1179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7472    0.2946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4617   -0.1179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2541   -0.9429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6038   -0.9429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1761    0.2946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8906   -0.1179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6051    0.2946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  2 11  1  0  0  0  0
  6 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032154

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C13H28O2/c1-5-6-7-8-10-14-13(4)15-11-9-12(2)3/h12-13H,5-11H2,1-4H3

> <INCHI_KEY>
PUXHYFFHRDAFHP-UHFFFAOYSA-N

> <FORMULA>
C13H28O2

> <MOLECULAR_WEIGHT>
216.3602

> <EXACT_MASS>
216.20893014

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
28.40081749039634

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[1-(hexyloxy)ethoxy]-3-methylbutane

> <ALOGPS_LOGP>
4.46

> <JCHEM_LOGP>
4.241162208333333

> <ALOGPS_LOGS>
-4.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.013929796544187

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
65.20559999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.06e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[1-(hexyloxy)ethoxy]-3-methylbutane

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0032154
     RDKit          3D
Acetaldehyde hexyl isoamyl acetal
 43 42  0  0  0  0  0  0  0  0999 V2000
    4.3796    1.5150   -2.3428 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0680    0.6331   -1.3284 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0717    0.0119   -0.3634 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1142   -0.8085   -1.1669 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0570   -1.4999   -0.3600 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2155   -0.5103    0.3914 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2304   -1.1525    1.1395 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5620   -0.2784    1.8429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3551   -0.5400    3.3177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8631   -0.4091    1.4410 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4035    0.7723    0.9774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8225    0.6334    0.5382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9999   -0.3631   -0.5809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1761    0.0923   -1.7860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4402   -0.4042   -1.0431 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1825    2.1111   -2.8453 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9353    0.8784   -3.1355 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6615    2.1732   -1.8435 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5712   -0.1771   -1.8971 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8154    1.1942   -0.7500 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6585   -0.6681    0.2934 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6140    0.7828    0.2564 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7211   -1.5955   -1.6916 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6395   -0.1738   -1.9558 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5861   -2.2007    0.3259 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4336   -2.1498   -1.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8257    0.1721    0.9794 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6788    0.1062   -0.3774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2656    0.7998    1.6826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0819    0.0121    3.9496 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6510   -0.1140    3.5763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3007   -1.6111    3.5552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4112    1.4784    1.8593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7731    1.2695    0.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5149    0.3614    1.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1610    1.6290    0.1716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6810   -1.3707   -0.3226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3192   -0.5871   -1.9716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7675    0.1219   -2.7099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8004    1.1204   -1.6000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9296   -1.2535   -0.4994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9809    0.5363   -0.8074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5011   -0.5375   -2.1425 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
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  2 20  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  0
  4 24  1  0
  5 25  1  0
  5 26  1  0
  6 27  1  0
  6 28  1  0
  8 29  1  0
  9 30  1  0
  9 31  1  0
  9 32  1  0
 11 33  1  0
 11 34  1  0
 12 35  1  0
 12 36  1  0
 13 37  1  0
 14 38  1  0
 14 39  1  0
 14 40  1  0
 15 41  1  0
 15 42  1  0
 15 43  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -5.541   0.550   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.208  -0.220   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.874   0.550   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.540  -0.220   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -0.207   0.550   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       1.127  -0.220   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       2.461   0.550   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       3.794  -0.220   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.128   0.550   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.462  -0.220   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.208  -1.760   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.127  -1.760   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.795   0.550   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.129  -0.220   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.463   0.550   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   11                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   12                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   13                                                       
CONECT   11    2                                                            
CONECT   12    6                                                            
CONECT   13   10   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   28    0
END

COMPND    HMDB0032154
HETATM    1  C1  UNL     1       4.380   1.515  -2.343  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.068   0.633  -1.328  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.072   0.012  -0.363  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.114  -0.809  -1.167  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.057  -1.500  -0.360  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.215  -0.510   0.391  1.00  0.00           C  
HETATM    7  O1  UNL     1       0.230  -1.153   1.139  1.00  0.00           O  
HETATM    8  C7  UNL     1      -0.562  -0.278   1.843  1.00  0.00           C  
HETATM    9  C8  UNL     1      -0.355  -0.540   3.318  1.00  0.00           C  
HETATM   10  O2  UNL     1      -1.863  -0.409   1.441  1.00  0.00           O  
HETATM   11  C9  UNL     1      -2.403   0.772   0.977  1.00  0.00           C  
HETATM   12  C10 UNL     1      -3.822   0.633   0.538  1.00  0.00           C  
HETATM   13  C11 UNL     1      -4.000  -0.363  -0.581  1.00  0.00           C  
HETATM   14  C12 UNL     1      -3.176   0.092  -1.786  1.00  0.00           C  
HETATM   15  C13 UNL     1      -5.440  -0.404  -1.043  1.00  0.00           C  
HETATM   16  H1  UNL     1       5.182   2.111  -2.845  1.00  0.00           H  
HETATM   17  H2  UNL     1       3.935   0.878  -3.136  1.00  0.00           H  
HETATM   18  H3  UNL     1       3.661   2.173  -1.844  1.00  0.00           H  
HETATM   19  H4  UNL     1       5.571  -0.177  -1.897  1.00  0.00           H  
HETATM   20  H5  UNL     1       5.815   1.194  -0.750  1.00  0.00           H  
HETATM   21  H6  UNL     1       4.659  -0.668   0.293  1.00  0.00           H  
HETATM   22  H7  UNL     1       3.614   0.783   0.256  1.00  0.00           H  
HETATM   23  H8  UNL     1       3.721  -1.595  -1.692  1.00  0.00           H  
HETATM   24  H9  UNL     1       2.640  -0.174  -1.956  1.00  0.00           H  
HETATM   25  H10 UNL     1       2.586  -2.201   0.326  1.00  0.00           H  
HETATM   26  H11 UNL     1       1.434  -2.150  -1.009  1.00  0.00           H  
HETATM   27  H12 UNL     1       1.826   0.172   0.979  1.00  0.00           H  
HETATM   28  H13 UNL     1       0.679   0.106  -0.377  1.00  0.00           H  
HETATM   29  H14 UNL     1      -0.266   0.800   1.683  1.00  0.00           H  
HETATM   30  H15 UNL     1      -1.082   0.012   3.950  1.00  0.00           H  
HETATM   31  H16 UNL     1       0.651  -0.114   3.576  1.00  0.00           H  
HETATM   32  H17 UNL     1      -0.301  -1.611   3.555  1.00  0.00           H  
HETATM   33  H18 UNL     1      -2.411   1.478   1.859  1.00  0.00           H  
HETATM   34  H19 UNL     1      -1.773   1.269   0.218  1.00  0.00           H  
HETATM   35  H20 UNL     1      -4.515   0.361   1.358  1.00  0.00           H  
HETATM   36  H21 UNL     1      -4.161   1.629   0.172  1.00  0.00           H  
HETATM   37  H22 UNL     1      -3.681  -1.371  -0.323  1.00  0.00           H  
HETATM   38  H23 UNL     1      -2.319  -0.587  -1.972  1.00  0.00           H  
HETATM   39  H24 UNL     1      -3.768   0.122  -2.710  1.00  0.00           H  
HETATM   40  H25 UNL     1      -2.800   1.120  -1.600  1.00  0.00           H  
HETATM   41  H26 UNL     1      -5.930  -1.253  -0.499  1.00  0.00           H  
HETATM   42  H27 UNL     1      -5.981   0.536  -0.807  1.00  0.00           H  
HETATM   43  H28 UNL     1      -5.501  -0.537  -2.143  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3   19   20
CONECT    3    4   21   22
CONECT    4    5   23   24
CONECT    5    6   25   26
CONECT    6    7   27   28
CONECT    7    8
CONECT    8    9   10   29
CONECT    9   30   31   32
CONECT   10   11
CONECT   11   12   33   34
CONECT   12   13   35   36
CONECT   13   14   15   37
CONECT   14   38   39   40
CONECT   15   41   42   43
END

HMDB0032154
     RDKit          3D
Acetaldehyde hexyl isoamyl acetal
 43 42  0  0  0  0  0  0  0  0999 V2000
    4.3796    1.5150   -2.3428 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0680    0.6331   -1.3284 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0717    0.0119   -0.3634 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1142   -0.8085   -1.1669 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0570   -1.4999   -0.3600 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2155   -0.5103    0.3914 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2304   -1.1525    1.1395 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5620   -0.2784    1.8429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3551   -0.5400    3.3177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8631   -0.4091    1.4410 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4035    0.7723    0.9774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8225    0.6334    0.5382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9999   -0.3631   -0.5809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1761    0.0923   -1.7860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4402   -0.4042   -1.0431 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1825    2.1111   -2.8453 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9353    0.8784   -3.1355 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6615    2.1732   -1.8435 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5712   -0.1771   -1.8971 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8154    1.1942   -0.7500 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6585   -0.6681    0.2934 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6140    0.7828    0.2564 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7211   -1.5955   -1.6916 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6395   -0.1738   -1.9558 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5861   -2.2007    0.3259 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4336   -2.1498   -1.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8257    0.1721    0.9794 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6788    0.1062   -0.3774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2656    0.7998    1.6826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0819    0.0121    3.9496 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6510   -0.1140    3.5763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3007   -1.6111    3.5552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4112    1.4784    1.8593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7731    1.2695    0.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5149    0.3614    1.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1610    1.6290    0.1716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6810   -1.3707   -0.3226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3192   -0.5871   -1.9716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7675    0.1219   -2.7099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8004    1.1204   -1.6000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9296   -1.2535   -0.4994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9809    0.5363   -0.8074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5011   -0.5375   -2.1425 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
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  2 20  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  0
  4 24  1  0
  5 25  1  0
  5 26  1  0
  6 27  1  0
  6 28  1  0
  8 29  1  0
  9 30  1  0
  9 31  1  0
  9 32  1  0
 11 33  1  0
 11 34  1  0
 12 35  1  0
 12 36  1  0
 13 37  1  0
 14 38  1  0
 14 39  1  0
 14 40  1  0
 15 41  1  0
 15 42  1  0
 15 43  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-[1-(3-Methylbutoxy)ethoxy]-hexane	HMDB

Chemical Formula

C₁₃H₂₈O₂

Average Molecular Weight

216.3602

Monoisotopic Molecular Weight

216.20893014

IUPAC Name

1-[1-(hexyloxy)ethoxy]-3-methylbutane

Traditional Name

1-[1-(hexyloxy)ethoxy]-3-methylbutane

CAS Registry Number

233665-90-2

SMILES

CCCCCCOC(C)OCCC(C)C

InChI Identifier

InChI=1S/C13H28O2/c1-5-6-7-8-10-14-13(4)15-11-9-12(2)3/h12-13H,5-11H2,1-4H3

InChI Key

PUXHYFFHRDAFHP-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: HMDB0032154)

Cellular substructure

Membrane (HMDB: HMDB0032154)

Source

Endogenous

Endogenous (HMDB: HMDB0032154)

Exogenous

Food

Food (HMDB: HMDB0032154)

Process

Not Available

Role

Not Available

Physical Properties

State

Liquid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	82.00 °C. @ 26.00 mm Hg	The Good Scents Company Information System
Water Solubility	4.51 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	4.942 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.011 g/L	ALOGPS
logP	4.46	ALOGPS
logP	4.24	ChemAxon
logS	-4.3	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	10	ChemAxon
Refractivity	65.21 m³·mol⁻¹	ChemAxon
Polarizability	28.4 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	153.722	31661259
DarkChem	[M-H]-	151.196	31661259
DeepCCS	[M+H]+	160.694	30932474
DeepCCS	[M-H]-	156.674	30932474
DeepCCS	[M-2H]-	194.444	30932474
DeepCCS	[M+Na]+	170.108	30932474
AllCCS	[M+H]+	159.5	32859911
AllCCS	[M+H-H2O]+	156.1	32859911
AllCCS	[M+NH4]+	162.5	32859911
AllCCS	[M+Na]+	163.4	32859911
AllCCS	[M-H]-	158.3	32859911
AllCCS	[M+Na-2H]-	159.9	32859911
AllCCS	[M+HCOO]-	161.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Acetaldehyde hexyl isoamyl acetal	CCCCCCOC(C)OCCC(C)C	1482.4	Standard polar	33892256
Acetaldehyde hexyl isoamyl acetal	CCCCCCOC(C)OCCC(C)C	1350.9	Standard non polar	33892256
Acetaldehyde hexyl isoamyl acetal	CCCCCCOC(C)OCCC(C)C	1342.2	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - Acetaldehyde hexyl isoamyl acetal EI-B (Non-derivatized)	splash10-006x-9100000000-d2dd67a93bb3771e285b	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Acetaldehyde hexyl isoamyl acetal EI-B (Non-derivatized)	splash10-006x-9100000000-d2dd67a93bb3771e285b	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Acetaldehyde hexyl isoamyl acetal GC-MS (Non-derivatized) - 70eV, Positive	splash10-01b9-9600000000-435638bc45491701a5d8	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Acetaldehyde 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 - Acetaldehyde hexyl isoamyl acetal 10V, Positive-QTOF	splash10-014i-9780000000-a07d1b5f6c957cc46f5b	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetaldehyde hexyl isoamyl acetal 20V, Positive-QTOF	splash10-0079-9200000000-b10b6958e4f140ae421d	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetaldehyde hexyl isoamyl acetal 40V, Positive-QTOF	splash10-0abl-9000000000-b1e88c361a6997e570e3	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetaldehyde hexyl isoamyl acetal 10V, Negative-QTOF	splash10-014i-4970000000-e60d497b614316a2e333	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetaldehyde hexyl isoamyl acetal 20V, Negative-QTOF	splash10-0532-7910000000-876c33825108e36639eb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetaldehyde hexyl isoamyl acetal 40V, Negative-QTOF	splash10-0bt9-9100000000-2e5771ee58ada435fb1c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetaldehyde hexyl isoamyl acetal 10V, Positive-QTOF	splash10-05tu-9100000000-8534661b8f8b2e86971c	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetaldehyde hexyl isoamyl acetal 20V, Positive-QTOF	splash10-05g0-9000000000-1ab452db29ab5589a7de	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetaldehyde hexyl isoamyl acetal 40V, Positive-QTOF	splash10-0596-9000000000-07aad6f22f2d14f9eeed	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetaldehyde hexyl isoamyl acetal 10V, Negative-QTOF	splash10-004l-5910000000-9535179f1e76c1ad0b61	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetaldehyde hexyl isoamyl acetal 20V, Negative-QTOF	splash10-0006-9100000000-aab0f638be91c4bb8a68	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetaldehyde hexyl isoamyl acetal 40V, Negative-QTOF	splash10-01ox-9100000000-f62c2d7d13efefffbd2e	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

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

FDB008883

KNApSAcK ID

Not Available

Chemspider ID

24607184

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53422473

PDB ID

Not Available

ChEBI ID

173623

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1594231

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 Acetaldehyde hexyl isoamyl acetal (HMDB0032154)

MOL for HMDB0032154 (Acetaldehyde hexyl isoamyl acetal)

3D MOL for HMDB0032154 (Acetaldehyde hexyl isoamyl acetal)

3D SDF for HMDB0032154 (Acetaldehyde hexyl isoamyl acetal)

3D-SDF for HMDB0032154 (Acetaldehyde hexyl isoamyl acetal)

PDB for HMDB0032154 (Acetaldehyde hexyl isoamyl acetal)

3D PDB for HMDB0032154 (Acetaldehyde hexyl isoamyl acetal)

SMILES for HMDB0032154 (Acetaldehyde hexyl isoamyl acetal)

INCHI for HMDB0032154 (Acetaldehyde hexyl isoamyl acetal)

Structure for HMDB0032154 (Acetaldehyde hexyl isoamyl acetal)

3D Structure for HMDB0032154 (Acetaldehyde hexyl isoamyl acetal)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra