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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:48:36 UTC

Update Date

2022-03-07 02:53:17 UTC

HMDB ID

HMDB0032228

Secondary Accession Numbers

HMDB32228

Metabolite Identification

Common Name

Dimethylbenzyl carbinyl hexanoate

Description

Dimethylbenzyl carbinyl hexanoate belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety. Dimethylbenzyl carbinyl hexanoate is a herbal tasting compound. Based on a literature review very few articles have been published on Dimethylbenzyl carbinyl hexanoate.

Structure

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

HMDB0032228
     RDKit          3D
Dimethylbenzyl carbinyl hexanoate
 42 42  0  0  0  0  0  0  0  0999 V2000
    6.6042   -0.4439    0.3014 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1241   -0.3501    0.6313 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4207   -0.0266   -0.6506 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9504    0.1013   -0.4387 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3765   -1.1704    0.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8899   -0.9789    0.2611 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2573   -1.9670    0.6970 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2277    0.1800   -0.0206 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1608    0.3725    0.1415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4668    1.7924   -0.2862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5275    0.2398    1.5953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9232   -0.5693   -0.7386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3817   -0.3683   -0.5694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0906   -1.0763    0.3809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4546   -0.8891    0.5400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1417    0.0110   -0.2482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4030    0.7016   -1.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0478    0.5298   -1.3610 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8754    0.2918   -0.4786 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2462   -0.2431    1.1813 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8142   -1.4841   -0.0362 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0120    0.4476    1.3920 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7544   -1.2888    1.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6052   -0.8814   -1.3458 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7805    0.9283   -1.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7296    0.9326    0.2906 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4468    0.3967   -1.3922 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7663   -1.4280    1.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4839   -2.0244   -0.6094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3479    1.9548   -1.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4377    2.1516    0.1151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6849    2.4430    0.2041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3649   -0.7977    1.9106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5459    0.6097    1.8062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8279    0.8795    2.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6572   -0.3546   -1.7856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7118   -1.6264   -0.5529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5902   -1.8061    1.0350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9661   -1.4677    1.2988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2226    0.1741   -0.1380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9248    1.4196   -1.8234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4856    1.0851   -2.1081 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  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  2 23  1  0
  3 24  1  0
  3 25  1  0
  4 26  1  0
  4 27  1  0
  5 28  1  0
  5 29  1  0
 10 30  1  0
 10 31  1  0
 10 32  1  0
 11 33  1  0
 11 34  1  0
 11 35  1  0
 12 36  1  0
 12 37  1  0
 14 38  1  0
 15 39  1  0
 16 40  1  0
 17 41  1  0
 18 42  1  0
M  END


  Mrv0541 02241220472D          

 18 18  0  0  0  0            999 V2000
    5.4220   -4.9574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7075   -4.5449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9930   -4.9574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2786   -4.5449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5641   -4.9574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8496   -4.5449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8496   -3.7199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1352   -4.9574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4207   -4.5449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0082   -5.2594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8332   -3.8305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2938   -4.1324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0083   -4.5449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7227   -4.1324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4372   -4.5449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4372   -5.3699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7227   -5.7824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0083   -5.3699    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  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 13 18  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032228

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCC(=O)OC(C)(C)CC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H24O2/c1-4-5-7-12-15(17)18-16(2,3)13-14-10-8-6-9-11-14/h6,8-11H,4-5,7,12-13H2,1-3H3

> <INCHI_KEY>
IRKDZQZMTAKZKQ-UHFFFAOYSA-N

> <FORMULA>
C16H24O2

> <MOLECULAR_WEIGHT>
248.3606

> <EXACT_MASS>
248.177630012

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
29.711050367189024

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-methyl-1-phenylpropan-2-yl hexanoate

> <ALOGPS_LOGP>
5.19

> <JCHEM_LOGP>
4.667076198999999

> <ALOGPS_LOGS>
-5.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.049790872894254

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
74.26730000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.05e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methyl-1-phenylpropan-2-yl hexanoate

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0032228
     RDKit          3D
Dimethylbenzyl carbinyl hexanoate
 42 42  0  0  0  0  0  0  0  0999 V2000
    6.6042   -0.4439    0.3014 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1241   -0.3501    0.6313 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4207   -0.0266   -0.6506 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9504    0.1013   -0.4387 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3765   -1.1704    0.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8899   -0.9789    0.2611 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2573   -1.9670    0.6970 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2277    0.1800   -0.0206 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1608    0.3725    0.1415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4668    1.7924   -0.2862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5275    0.2398    1.5953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9232   -0.5693   -0.7386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3817   -0.3683   -0.5694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0906   -1.0763    0.3809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4546   -0.8891    0.5400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1417    0.0110   -0.2482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4030    0.7016   -1.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0478    0.5298   -1.3610 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8754    0.2918   -0.4786 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2462   -0.2431    1.1813 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8142   -1.4841   -0.0362 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0120    0.4476    1.3920 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7544   -1.2888    1.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6052   -0.8814   -1.3458 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7805    0.9283   -1.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7296    0.9326    0.2906 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4468    0.3967   -1.3922 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7663   -1.4280    1.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4839   -2.0244   -0.6094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3479    1.9548   -1.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4377    2.1516    0.1151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6849    2.4430    0.2041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3649   -0.7977    1.9106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5459    0.6097    1.8062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8279    0.8795    2.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6572   -0.3546   -1.7856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7118   -1.6264   -0.5529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5902   -1.8061    1.0350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9661   -1.4677    1.2988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2226    0.1741   -0.1380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9248    1.4196   -1.8234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4856    1.0851   -2.1081 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  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  2 23  1  0
  3 24  1  0
  3 25  1  0
  4 26  1  0
  4 27  1  0
  5 28  1  0
  5 29  1  0
 10 30  1  0
 10 31  1  0
 10 32  1  0
 11 33  1  0
 11 34  1  0
 11 35  1  0
 12 36  1  0
 12 37  1  0
 14 38  1  0
 15 39  1  0
 16 40  1  0
 17 41  1  0
 18 42  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      10.121  -9.254   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.787  -8.484   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.454  -9.254   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.120  -8.484   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.786  -9.254   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.453  -8.484   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       3.453  -6.944   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       2.119  -9.254   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       0.785  -8.484   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.015  -9.818   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.555  -7.150   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.548  -7.714   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.882  -8.484   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.216  -7.714   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.549  -8.484   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.549 -10.024   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.216 -10.794   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.882 -10.024   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   11   12                                             
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    9   13                                                       
CONECT   13   12   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   13                                                       
MASTER        0    0    0    0    0    0    0    0   18    0   36    0
END

COMPND    HMDB0032228
HETATM    1  C1  UNL     1       6.604  -0.444   0.301  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.124  -0.350   0.631  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.421  -0.027  -0.651  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.950   0.101  -0.439  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.377  -1.170   0.083  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.890  -0.979   0.261  1.00  0.00           C  
HETATM    7  O1  UNL     1       0.257  -1.967   0.697  1.00  0.00           O  
HETATM    8  O2  UNL     1       0.228   0.180  -0.021  1.00  0.00           O  
HETATM    9  C7  UNL     1      -1.161   0.373   0.142  1.00  0.00           C  
HETATM   10  C8  UNL     1      -1.467   1.792  -0.286  1.00  0.00           C  
HETATM   11  C9  UNL     1      -1.528   0.240   1.595  1.00  0.00           C  
HETATM   12  C10 UNL     1      -1.923  -0.569  -0.739  1.00  0.00           C  
HETATM   13  C11 UNL     1      -3.382  -0.368  -0.569  1.00  0.00           C  
HETATM   14  C12 UNL     1      -4.091  -1.076   0.381  1.00  0.00           C  
HETATM   15  C13 UNL     1      -5.455  -0.889   0.540  1.00  0.00           C  
HETATM   16  C14 UNL     1      -6.142   0.011  -0.248  1.00  0.00           C  
HETATM   17  C15 UNL     1      -5.403   0.702  -1.188  1.00  0.00           C  
HETATM   18  C16 UNL     1      -4.048   0.530  -1.361  1.00  0.00           C  
HETATM   19  H1  UNL     1       6.875   0.292  -0.479  1.00  0.00           H  
HETATM   20  H2  UNL     1       7.246  -0.243   1.181  1.00  0.00           H  
HETATM   21  H3  UNL     1       6.814  -1.484  -0.036  1.00  0.00           H  
HETATM   22  H4  UNL     1       5.012   0.448   1.392  1.00  0.00           H  
HETATM   23  H5  UNL     1       4.754  -1.289   1.090  1.00  0.00           H  
HETATM   24  H6  UNL     1       4.605  -0.881  -1.346  1.00  0.00           H  
HETATM   25  H7  UNL     1       4.780   0.928  -1.087  1.00  0.00           H  
HETATM   26  H8  UNL     1       2.730   0.933   0.291  1.00  0.00           H  
HETATM   27  H9  UNL     1       2.447   0.397  -1.392  1.00  0.00           H  
HETATM   28  H10 UNL     1       2.766  -1.428   1.096  1.00  0.00           H  
HETATM   29  H11 UNL     1       2.484  -2.024  -0.609  1.00  0.00           H  
HETATM   30  H12 UNL     1      -1.348   1.955  -1.365  1.00  0.00           H  
HETATM   31  H13 UNL     1      -2.438   2.152   0.115  1.00  0.00           H  
HETATM   32  H14 UNL     1      -0.685   2.443   0.204  1.00  0.00           H  
HETATM   33  H15 UNL     1      -1.365  -0.798   1.911  1.00  0.00           H  
HETATM   34  H16 UNL     1      -2.546   0.610   1.806  1.00  0.00           H  
HETATM   35  H17 UNL     1      -0.828   0.879   2.172  1.00  0.00           H  
HETATM   36  H18 UNL     1      -1.657  -0.355  -1.786  1.00  0.00           H  
HETATM   37  H19 UNL     1      -1.712  -1.626  -0.553  1.00  0.00           H  
HETATM   38  H20 UNL     1      -3.590  -1.806   1.035  1.00  0.00           H  
HETATM   39  H21 UNL     1      -5.966  -1.468   1.299  1.00  0.00           H  
HETATM   40  H22 UNL     1      -7.223   0.174  -0.138  1.00  0.00           H  
HETATM   41  H23 UNL     1      -5.925   1.420  -1.823  1.00  0.00           H  
HETATM   42  H24 UNL     1      -3.486   1.085  -2.108  1.00  0.00           H  
CONECT    1    2   19   20   21
CONECT    2    3   22   23
CONECT    3    4   24   25
CONECT    4    5   26   27
CONECT    5    6   28   29
CONECT    6    7    7    8
CONECT    8    9
CONECT    9   10   11   12
CONECT   10   30   31   32
CONECT   11   33   34   35
CONECT   12   13   36   37
CONECT   13   14   14   18
CONECT   14   15   38
CONECT   15   16   16   39
CONECT   16   17   40
CONECT   17   18   18   41
CONECT   18   42
END

HMDB0032228
     RDKit          3D
Dimethylbenzyl carbinyl hexanoate
 42 42  0  0  0  0  0  0  0  0999 V2000
    6.6042   -0.4439    0.3014 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1241   -0.3501    0.6313 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4207   -0.0266   -0.6506 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9504    0.1013   -0.4387 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3765   -1.1704    0.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8899   -0.9789    0.2611 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2573   -1.9670    0.6970 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2277    0.1800   -0.0206 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1608    0.3725    0.1415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4668    1.7924   -0.2862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5275    0.2398    1.5953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9232   -0.5693   -0.7386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3817   -0.3683   -0.5694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0906   -1.0763    0.3809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4546   -0.8891    0.5400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1417    0.0110   -0.2482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4030    0.7016   -1.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0478    0.5298   -1.3610 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8754    0.2918   -0.4786 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2462   -0.2431    1.1813 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8142   -1.4841   -0.0362 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0120    0.4476    1.3920 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7544   -1.2888    1.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6052   -0.8814   -1.3458 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7805    0.9283   -1.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7296    0.9326    0.2906 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4468    0.3967   -1.3922 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7663   -1.4280    1.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4839   -2.0244   -0.6094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3479    1.9548   -1.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4377    2.1516    0.1151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6849    2.4430    0.2041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3649   -0.7977    1.9106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5459    0.6097    1.8062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8279    0.8795    2.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6572   -0.3546   -1.7856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7118   -1.6264   -0.5529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5902   -1.8061    1.0350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9661   -1.4677    1.2988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2226    0.1741   -0.1380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9248    1.4196   -1.8234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4856    1.0851   -2.1081 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  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  2 23  1  0
  3 24  1  0
  3 25  1  0
  4 26  1  0
  4 27  1  0
  5 28  1  0
  5 29  1  0
 10 30  1  0
 10 31  1  0
 10 32  1  0
 11 33  1  0
 11 34  1  0
 11 35  1  0
 12 36  1  0
 12 37  1  0
 14 38  1  0
 15 39  1  0
 16 40  1  0
 17 41  1  0
 18 42  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Dimethylbenzyl carbinyl hexanoic acid	Generator
Hexanoic acid, 1,1-dimethyl-2-phenylethyl ester	HMDB
2-Methyl-1-phenylpropan-2-yl hexanoic acid	Generator

Chemical Formula

C₁₆H₂₄O₂

Average Molecular Weight

248.3606

Monoisotopic Molecular Weight

248.177630012

IUPAC Name

2-methyl-1-phenylpropan-2-yl hexanoate

Traditional Name

2-methyl-1-phenylpropan-2-yl hexanoate

CAS Registry Number

891781-90-1

SMILES

CCCCCC(=O)OC(C)(C)CC1=CC=CC=C1

InChI Identifier

InChI=1S/C16H24O2/c1-4-5-7-12-15(17)18-16(2,3)13-14-10-8-6-9-11-14/h6,8-11H,4-5,7,12-13H2,1-3H3

InChI Key

IRKDZQZMTAKZKQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenylpropanes

Direct Parent

Phenylpropanes

Alternative Parents

Substituents

Phenylpropane
Fatty acid ester
Fatty acyl
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Organoleptic effect

Odor

herbal

Disposition

Biological location

Cell membrane (HMDB: HMDB0032228)

Cellular substructure

Extracellular (HMDB: HMDB0032228)
Membrane (HMDB: HMDB0032228)

Source

Endogenous

Endogenous (HMDB: HMDB0032228)

Exogenous

Food

Food (HMDB: HMDB0032228)

Process

Naturally occurring process

Biological process

Cellular process

Cell signaling (HMDB: HMDB0032228)

Role

Biological role

Energy source (HMDB: HMDB0032228)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0032228)

Emulsifier (HMDB: HMDB0032228)

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	0.001 g/L	ALOGPS
logP	5.19	ALOGPS
logP	4.67	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	74.27 m³·mol⁻¹	ChemAxon
Polarizability	29.71 Å³	ChemAxon
Number of Rings	1	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]+	162.534	31661259
DarkChem	[M-H]-	162.108	31661259
DeepCCS	[M+H]+	165.934	30932474
DeepCCS	[M-H]-	163.576	30932474
DeepCCS	[M-2H]-	196.462	30932474
DeepCCS	[M+Na]+	172.027	30932474
AllCCS	[M+H]+	163.9	32859911
AllCCS	[M+H-H2O]+	160.5	32859911
AllCCS	[M+NH4]+	167.1	32859911
AllCCS	[M+Na]+	168.0	32859911
AllCCS	[M-H]-	165.9	32859911
AllCCS	[M+Na-2H]-	166.6	32859911
AllCCS	[M+HCOO]-	167.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Dimethylbenzyl carbinyl hexanoate	CCCCCC(=O)OC(C)(C)CC1=CC=CC=C1	2239.1	Standard polar	33892256
Dimethylbenzyl carbinyl hexanoate	CCCCCC(=O)OC(C)(C)CC1=CC=CC=C1	1651.6	Standard non polar	33892256
Dimethylbenzyl carbinyl hexanoate	CCCCCC(=O)OC(C)(C)CC1=CC=CC=C1	1665.5	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 - Dimethylbenzyl carbinyl hexanoate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9300000000-6eb4bd367b5f7a9864fc	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dimethylbenzyl carbinyl hexanoate 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 - Dimethylbenzyl carbinyl hexanoate 10V, Positive-QTOF	splash10-000t-6970000000-0888ad066f964bf0c7e6	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dimethylbenzyl carbinyl hexanoate 20V, Positive-QTOF	splash10-001i-7900000000-e353fd6aca688a810a47	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dimethylbenzyl carbinyl hexanoate 40V, Positive-QTOF	splash10-0a5c-9300000000-4720161aa8984cc8cbd6	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dimethylbenzyl carbinyl hexanoate 10V, Negative-QTOF	splash10-0002-2970000000-cc27c86c40c64519d3cb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dimethylbenzyl carbinyl hexanoate 20V, Negative-QTOF	splash10-0002-3910000000-c7e136f3008c3ee910bb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dimethylbenzyl carbinyl hexanoate 40V, Negative-QTOF	splash10-001j-8900000000-b5883f0e750281d12dc0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dimethylbenzyl carbinyl hexanoate 10V, Positive-QTOF	splash10-001l-6900000000-4d0c3873ed9c8b80e2b9	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dimethylbenzyl carbinyl hexanoate 20V, Positive-QTOF	splash10-0006-9300000000-0b61a585d3fb27cea5b7	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dimethylbenzyl carbinyl hexanoate 40V, Positive-QTOF	splash10-0006-9100000000-8d8e02a194c3730f983f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dimethylbenzyl carbinyl hexanoate 10V, Negative-QTOF	splash10-0002-9360000000-41105446b24a78f55ee1	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dimethylbenzyl carbinyl hexanoate 20V, Negative-QTOF	splash10-002b-9200000000-ccf22c8863d05a0d9b0c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dimethylbenzyl carbinyl hexanoate 40V, Negative-QTOF	splash10-0a4m-9400000000-1eb6656c5d8a41093746	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

FDB009307

KNApSAcK ID

Not Available

Chemspider ID

30776940

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71587848

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 Dimethylbenzyl carbinyl hexanoate (HMDB0032228)

MOL for HMDB0032228 (Dimethylbenzyl carbinyl hexanoate)

3D MOL for HMDB0032228 (Dimethylbenzyl carbinyl hexanoate)

3D SDF for HMDB0032228 (Dimethylbenzyl carbinyl hexanoate)

3D-SDF for HMDB0032228 (Dimethylbenzyl carbinyl hexanoate)

PDB for HMDB0032228 (Dimethylbenzyl carbinyl hexanoate)

3D PDB for HMDB0032228 (Dimethylbenzyl carbinyl hexanoate)

SMILES for HMDB0032228 (Dimethylbenzyl carbinyl hexanoate)

INCHI for HMDB0032228 (Dimethylbenzyl carbinyl hexanoate)

Structure for HMDB0032228 (Dimethylbenzyl carbinyl hexanoate)

3D Structure for HMDB0032228 (Dimethylbenzyl carbinyl hexanoate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra