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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:58:23 UTC

Update Date

2022-03-07 02:55:28 UTC

HMDB ID

HMDB0037714

Secondary Accession Numbers

HMDB37714

Metabolite Identification

Common Name

Hexyl phenylacetate

Description

Hexyl phenylacetate belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. Hexyl phenylacetate is a sweet, foliage, and fruity tasting compound. Hexyl phenylacetate has been detected, but not quantified in, several different foods, such as black tea, green tea, herbal tea, red tea, and teas (Camellia sinensis). This could make hexyl phenylacetate a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Hexyl phenylacetate.

Structure

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

HMDB0037714
     RDKit          3D
Hexyl phenylacetate
 36 36  0  0  0  0  0  0  0  0999 V2000
   -3.5456    0.9607    1.5630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5840    1.1170    0.0493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1469   -0.1114   -0.6189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2875   -1.2908   -0.2604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8915   -1.0684   -0.7300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9871   -2.2445   -0.4054 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3259   -2.0715   -0.8314 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1972   -1.0893   -0.4560 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7957   -0.2284    0.3682 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5679   -1.0255   -0.9902 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3440    0.1100   -0.4580 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3924    1.3478   -1.0337 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1523    2.3691   -0.4641 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8686    2.1367    0.6964 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8252    0.8909    1.2834 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0663   -0.1019    0.7005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5281    1.9945    1.9808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6064    0.4833    1.8974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4266    0.3845    1.8626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3689    1.9203   -0.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6249    1.4085   -0.3740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2091   -0.2536   -0.3268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0440    0.0439   -1.7152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3574   -1.4045    0.8500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7515   -2.2121   -0.6778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4756   -0.1981   -0.1455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8149   -0.8279   -1.8043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4128   -3.1161   -0.9638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0788   -2.4981    0.6707 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5825   -0.9192   -2.1080 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0983   -1.9632   -0.7335 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8267    1.5179   -1.9431 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1930    3.3476   -0.9157 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.9384    1.1420 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3969    0.7467    2.1881 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0446   -1.0930    1.1861 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  2  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  5 27  1  0
  6 28  1  0
  6 29  1  0
 10 30  1  0
 10 31  1  0
 12 32  1  0
 13 33  1  0
 14 34  1  0
 15 35  1  0
 16 36  1  0
M  END


  Mrv0541 05061309582D          

 16 16  0  0  0  0            999 V2000
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
  8  4  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  2  0  0  0  0
 11  8  1  0  0  0  0
 13  9  2  0  0  0  0
 13 10  1  0  0  0  0
 13 12  1  0  0  0  0
 14 12  1  0  0  0  0
 15 14  2  0  0  0  0
 16 11  1  0  0  0  0
 16 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037714

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCOC(=O)CC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H20O2/c1-2-3-4-8-11-16-14(15)12-13-9-6-5-7-10-13/h5-7,9-10H,2-4,8,11-12H2,1H3

> <INCHI_KEY>
MTAHGWGAEGVCLS-UHFFFAOYSA-N

> <FORMULA>
C14H20O2

> <MOLECULAR_WEIGHT>
220.3074

> <EXACT_MASS>
220.146329884

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
26.314104013150086

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
hexyl 2-phenylacetate

> <ALOGPS_LOGP>
4.68

> <JCHEM_LOGP>
3.9699245060000004

> <ALOGPS_LOGS>
-4.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.086204852048653

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
65.21030000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.19e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hexyl 2-phenylacetate

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0037714
     RDKit          3D
Hexyl phenylacetate
 36 36  0  0  0  0  0  0  0  0999 V2000
   -3.5456    0.9607    1.5630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5840    1.1170    0.0493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1469   -0.1114   -0.6189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2875   -1.2908   -0.2604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8915   -1.0684   -0.7300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9871   -2.2445   -0.4054 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3259   -2.0715   -0.8314 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1972   -1.0893   -0.4560 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7957   -0.2284    0.3682 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5679   -1.0255   -0.9902 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3440    0.1100   -0.4580 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3924    1.3478   -1.0337 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1523    2.3691   -0.4641 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8686    2.1367    0.6964 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8252    0.8909    1.2834 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0663   -0.1019    0.7005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5281    1.9945    1.9808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6064    0.4833    1.8974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4266    0.3845    1.8626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3689    1.9203   -0.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6249    1.4085   -0.3740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2091   -0.2536   -0.3268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0440    0.0439   -1.7152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3574   -1.4045    0.8500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7515   -2.2121   -0.6778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4756   -0.1981   -0.1455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8149   -0.8279   -1.8043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4128   -3.1161   -0.9638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0788   -2.4981    0.6707 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5825   -0.9192   -2.1080 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0983   -1.9632   -0.7335 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8267    1.5179   -1.9431 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1930    3.3476   -0.9157 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.9384    1.1420 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3969    0.7467    2.1881 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0446   -1.0930    1.1861 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  2  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  5 27  1  0
  6 28  1  0
  6 29  1  0
 10 30  1  0
 10 31  1  0
 12 32  1  0
 13 33  1  0
 14 34  1  0
 15 35  1  0
 16 36  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       5.335   9.240   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.668   8.470   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.002   9.240   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.336   8.470   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      20.005   6.930   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      20.005   8.470   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      18.672   6.160   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.669   9.240   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      18.672   9.240   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      17.338   6.930   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.003   8.470   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      16.004   9.240   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      17.338   8.470   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      14.671   8.470   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      14.671   6.930   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      13.337   9.240   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    8                                                       
CONECT    5    6    7                                                       
CONECT    6    5    9                                                       
CONECT    7    5   10                                                       
CONECT    8    4   11                                                       
CONECT    9    6   13                                                       
CONECT   10    7   13                                                       
CONECT   11    8   16                                                       
CONECT   12   13   14                                                       
CONECT   13    9   10   12                                                  
CONECT   14   12   15   16                                                  
CONECT   15   14                                                            
CONECT   16   11   14                                                       
MASTER        0    0    0    0    0    0    0    0   16    0   32    0
END

COMPND    HMDB0037714
HETATM    1  C1  UNL     1      -3.546   0.961   1.563  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.584   1.117   0.049  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.147  -0.111  -0.619  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.287  -1.291  -0.260  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.892  -1.068  -0.730  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.987  -2.245  -0.405  1.00  0.00           C  
HETATM    7  O1  UNL     1       0.326  -2.072  -0.831  1.00  0.00           O  
HETATM    8  C7  UNL     1       1.197  -1.089  -0.456  1.00  0.00           C  
HETATM    9  O2  UNL     1       0.796  -0.228   0.368  1.00  0.00           O  
HETATM   10  C8  UNL     1       2.568  -1.025  -0.990  1.00  0.00           C  
HETATM   11  C9  UNL     1       3.344   0.110  -0.458  1.00  0.00           C  
HETATM   12  C10 UNL     1       3.392   1.348  -1.034  1.00  0.00           C  
HETATM   13  C11 UNL     1       4.152   2.369  -0.464  1.00  0.00           C  
HETATM   14  C12 UNL     1       4.869   2.137   0.696  1.00  0.00           C  
HETATM   15  C13 UNL     1       4.825   0.891   1.283  1.00  0.00           C  
HETATM   16  C14 UNL     1       4.066  -0.102   0.701  1.00  0.00           C  
HETATM   17  H1  UNL     1      -3.528   1.995   1.981  1.00  0.00           H  
HETATM   18  H2  UNL     1      -2.606   0.483   1.897  1.00  0.00           H  
HETATM   19  H3  UNL     1      -4.427   0.385   1.863  1.00  0.00           H  
HETATM   20  H4  UNL     1      -4.369   1.920  -0.112  1.00  0.00           H  
HETATM   21  H5  UNL     1      -2.625   1.409  -0.374  1.00  0.00           H  
HETATM   22  H6  UNL     1      -5.209  -0.254  -0.327  1.00  0.00           H  
HETATM   23  H7  UNL     1      -4.044   0.044  -1.715  1.00  0.00           H  
HETATM   24  H8  UNL     1      -3.357  -1.405   0.850  1.00  0.00           H  
HETATM   25  H9  UNL     1      -3.751  -2.212  -0.678  1.00  0.00           H  
HETATM   26  H10 UNL     1      -1.476  -0.198  -0.146  1.00  0.00           H  
HETATM   27  H11 UNL     1      -1.815  -0.828  -1.804  1.00  0.00           H  
HETATM   28  H12 UNL     1      -1.413  -3.116  -0.964  1.00  0.00           H  
HETATM   29  H13 UNL     1      -1.079  -2.498   0.671  1.00  0.00           H  
HETATM   30  H14 UNL     1       2.582  -0.919  -2.108  1.00  0.00           H  
HETATM   31  H15 UNL     1       3.098  -1.963  -0.733  1.00  0.00           H  
HETATM   32  H16 UNL     1       2.827   1.518  -1.943  1.00  0.00           H  
HETATM   33  H17 UNL     1       4.193   3.348  -0.916  1.00  0.00           H  
HETATM   34  H18 UNL     1       5.464   2.938   1.142  1.00  0.00           H  
HETATM   35  H19 UNL     1       5.397   0.747   2.188  1.00  0.00           H  
HETATM   36  H20 UNL     1       4.045  -1.093   1.186  1.00  0.00           H  
CONECT    1    2   17   18   19
CONECT    2    3   20   21
CONECT    3    4   22   23
CONECT    4    5   24   25
CONECT    5    6   26   27
CONECT    6    7   28   29
CONECT    7    8
CONECT    8    9    9   10
CONECT   10   11   30   31
CONECT   11   12   12   16
CONECT   12   13   32
CONECT   13   14   14   33
CONECT   14   15   34
CONECT   15   16   16   35
CONECT   16   36
END

HMDB0037714
     RDKit          3D
Hexyl phenylacetate
 36 36  0  0  0  0  0  0  0  0999 V2000
   -3.5456    0.9607    1.5630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5840    1.1170    0.0493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1469   -0.1114   -0.6189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2875   -1.2908   -0.2604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8915   -1.0684   -0.7300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9871   -2.2445   -0.4054 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3259   -2.0715   -0.8314 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1972   -1.0893   -0.4560 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7957   -0.2284    0.3682 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5679   -1.0255   -0.9902 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3440    0.1100   -0.4580 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3924    1.3478   -1.0337 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1523    2.3691   -0.4641 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8686    2.1367    0.6964 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8252    0.8909    1.2834 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0663   -0.1019    0.7005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5281    1.9945    1.9808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6064    0.4833    1.8974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4266    0.3845    1.8626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3689    1.9203   -0.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6249    1.4085   -0.3740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2091   -0.2536   -0.3268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0440    0.0439   -1.7152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3574   -1.4045    0.8500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7515   -2.2121   -0.6778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4756   -0.1981   -0.1455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8149   -0.8279   -1.8043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4128   -3.1161   -0.9638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0788   -2.4981    0.6707 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5825   -0.9192   -2.1080 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0983   -1.9632   -0.7335 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8267    1.5179   -1.9431 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1930    3.3476   -0.9157 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.9384    1.1420 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3969    0.7467    2.1881 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0446   -1.0930    1.1861 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  2  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  5 27  1  0
  6 28  1  0
  6 29  1  0
 10 30  1  0
 10 31  1  0
 12 32  1  0
 13 33  1  0
 14 34  1  0
 15 35  1  0
 16 36  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Hexyl phenylacetic acid	Generator
Acetic acid, phenyl-, hexyl ester	HMDB
Benzeneacetic acid, hexyl ester	HMDB
FEMA 3457	HMDB
Hexyl alpha-toluate	HMDB
Hexyl benzeneacetate	HMDB
N-Hexyl phenylacetate	HMDB
Phenylacetic acid hexyl ester	HMDB
Hexyl 2-phenylacetic acid	Generator

Chemical Formula

C₁₄H₂₀O₂

Average Molecular Weight

220.3074

Monoisotopic Molecular Weight

220.146329884

IUPAC Name

hexyl 2-phenylacetate

Traditional Name

hexyl 2-phenylacetate

CAS Registry Number

5421-17-0

SMILES

CCCCCCOC(=O)CC1=CC=CC=C1

InChI Identifier

InChI=1S/C14H20O2/c1-2-3-4-8-11-16-14(15)12-13-9-6-5-7-10-13/h5-7,9-10H,2-4,8,11-12H2,1H3

InChI Key

MTAHGWGAEGVCLS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Not Available

Direct Parent

Benzene and substituted derivatives

Alternative Parents

Substituents

Monocyclic benzene moiety
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

Cell membrane (HMDB: HMDB0037714)

Cellular substructure

Membrane (HMDB: HMDB0037714)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0037714)

Source

Exogenous

Food

Food (HMDB: HMDB0037714)

Tea

Endogenous

Plant

Plant (HMDB: HMDB0037714)

Not Available

Nutrient (HMDB: HMDB0037714)

Industrial application

Food and nutrition

Food additive

Flavoring agent

Flavoring agent (HMDB: HMDB0037714)

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	0.0052 g/L	ALOGPS
logP	4.68	ALOGPS
logP	3.97	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Basic)	-7.1	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	65.21 m³·mol⁻¹	ChemAxon
Polarizability	26.31 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]+	153.231	31661259
DarkChem	[M-H]-	151.263	31661259
DeepCCS	[M+H]+	155.366	30932474
DeepCCS	[M-H]-	151.637	30932474
DeepCCS	[M-2H]-	188.877	30932474
DeepCCS	[M+Na]+	164.541	30932474
AllCCS	[M+H]+	152.9	32859911
AllCCS	[M+H-H2O]+	149.3	32859911
AllCCS	[M+NH4]+	156.3	32859911
AllCCS	[M+Na]+	157.2	32859911
AllCCS	[M-H]-	157.1	32859911
AllCCS	[M+Na-2H]-	157.9	32859911
AllCCS	[M+HCOO]-	158.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Hexyl phenylacetate	CCCCCCOC(=O)CC1=CC=CC=C1	2164.8	Standard polar	33892256
Hexyl phenylacetate	CCCCCCOC(=O)CC1=CC=CC=C1	1581.6	Standard non polar	33892256
Hexyl phenylacetate	CCCCCCOC(=O)CC1=CC=CC=C1	1666.9	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - Hexyl phenylacetate EI-B (Non-derivatized)	splash10-0006-9100000000-3b78f236a955e5f6d3db	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Hexyl phenylacetate EI-B (Non-derivatized)	splash10-0006-9100000000-3b78f236a955e5f6d3db	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hexyl phenylacetate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9100000000-43327319150e537fc85f	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hexyl phenylacetate 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 - Hexyl phenylacetate 10V, Positive-QTOF	splash10-00di-5490000000-4cb0da2a71cae868758c	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexyl phenylacetate 20V, Positive-QTOF	splash10-00kr-9410000000-deb1182ff8048029cdd1	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexyl phenylacetate 40V, Positive-QTOF	splash10-0006-9100000000-ac491c7dcc4ae98fdee8	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexyl phenylacetate 10V, Negative-QTOF	splash10-014i-2980000000-a9eac9b88e2f85cdcf8b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexyl phenylacetate 20V, Negative-QTOF	splash10-014r-2910000000-a6db6299303c1918cdfb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexyl phenylacetate 40V, Negative-QTOF	splash10-014u-8900000000-9c735e597e0d9f4d8e23	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexyl phenylacetate 10V, Negative-QTOF	splash10-014i-3490000000-4743b5431144d7d9c886	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexyl phenylacetate 20V, Negative-QTOF	splash10-00kf-9330000000-84d5f75ce26456ce7cab	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexyl phenylacetate 40V, Negative-QTOF	splash10-0006-9000000000-131296d3e0160aef152b	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexyl phenylacetate 10V, Positive-QTOF	splash10-00di-6590000000-583efbaaf2eb0477fe72	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexyl phenylacetate 20V, Positive-QTOF	splash10-0006-9100000000-80c8adc485f3c11491c7	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexyl phenylacetate 40V, Positive-QTOF	splash10-0006-9000000000-84a8a0bdaddd557d7866	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

FDB016842

KNApSAcK ID

Not Available

Chemspider ID

192373

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

221691

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

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Hexyl phenylacetate (HMDB0037714)

MOL for HMDB0037714 (Hexyl phenylacetate)

3D MOL for HMDB0037714 (Hexyl phenylacetate)

3D SDF for HMDB0037714 (Hexyl phenylacetate)

3D-SDF for HMDB0037714 (Hexyl phenylacetate)

PDB for HMDB0037714 (Hexyl phenylacetate)

3D PDB for HMDB0037714 (Hexyl phenylacetate)

SMILES for HMDB0037714 (Hexyl phenylacetate)

INCHI for HMDB0037714 (Hexyl phenylacetate)

Structure for HMDB0037714 (Hexyl phenylacetate)

3D Structure for HMDB0037714 (Hexyl phenylacetate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra