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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:58:35 UTC

Update Date

2022-03-07 02:55:28 UTC

HMDB ID

HMDB0037718

Secondary Accession Numbers

HMDB37718

Metabolite Identification

Common Name

2-Phenylethyl hexanoate

Description

2-Phenylethyl hexanoate belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Based on a literature review a small amount of articles have been published on 2-Phenylethyl hexanoate.

Structure

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

HMDB0037718
     RDKit          3D
2-Phenylethyl hexanoate
 36 36  0  0  0  0  0  0  0  0999 V2000
   -5.0708    0.9644   -0.2521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3948   -0.3542    0.3374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5705   -1.4875   -0.1059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1387   -1.5110    0.2005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3279   -0.3826   -0.3515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8815   -0.6097    0.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5749   -1.6212    0.6581 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1157    0.2717   -0.3700 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4602    0.0067   -0.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2969    1.1557   -0.5660 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7095    0.8864   -0.1888 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4967    0.1396   -1.0688 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8111   -0.1584   -0.8044 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3892    0.2858    0.3626 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6096    1.0254    1.2339 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2846    1.3305    0.9761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4887    0.8547   -1.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0270    1.4840   -0.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6131    1.6521    0.4765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5030   -0.5553    0.1718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2926   -0.2409    1.4652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0566   -2.4258    0.3081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6902   -1.6162   -1.2238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6997   -2.4573   -0.2288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9759   -1.6124    1.3166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6356    0.5658    0.1469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4478   -0.3532   -1.4432 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5971   -0.0145    1.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8483   -0.9165   -0.4360 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1828    1.1206   -1.6598 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9862    2.1297   -0.1257 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0406   -0.2078   -1.9840 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4220   -0.7344   -1.4808 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4039    0.0899    0.6291 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0318    1.3933    2.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7034    1.9028    1.6640 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
 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
  9 28  1  0
  9 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
   10.7171    3.7125    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    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
   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
    5.7158    4.9500    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
    7.8592    4.5375    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
    6.4302    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    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
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  7  4  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  2  0  0  0  0
 10  5  1  0  0  0  0
 12 11  1  0  0  0  0
 13  8  2  0  0  0  0
 13  9  1  0  0  0  0
 13 11  1  0  0  0  0
 14 10  1  0  0  0  0
 15 14  2  0  0  0  0
 16 12  1  0  0  0  0
 16 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037718

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCC(=O)OCCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H20O2/c1-2-3-5-10-14(15)16-12-11-13-8-6-4-7-9-13/h4,6-9H,2-3,5,10-12H2,1H3

> <INCHI_KEY>
BUYNWUMUDHPPDS-UHFFFAOYSA-N

> <FORMULA>
C14H20O2

> <MOLECULAR_WEIGHT>
220.3074

> <EXACT_MASS>
220.146329884

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
26.253494379747764

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-phenylethyl hexanoate

> <ALOGPS_LOGP>
4.44

> <JCHEM_LOGP>
3.9699245060000004

> <ALOGPS_LOGS>
-4.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.033445377011904

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
65.2103

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.25e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-phenylethyl hexanoate

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0037718
     RDKit          3D
2-Phenylethyl hexanoate
 36 36  0  0  0  0  0  0  0  0999 V2000
   -5.0708    0.9644   -0.2521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3948   -0.3542    0.3374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5705   -1.4875   -0.1059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1387   -1.5110    0.2005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3279   -0.3826   -0.3515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8815   -0.6097    0.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5749   -1.6212    0.6581 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1157    0.2717   -0.3700 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4602    0.0067   -0.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2969    1.1557   -0.5660 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7095    0.8864   -0.1888 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4967    0.1396   -1.0688 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8111   -0.1584   -0.8044 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3892    0.2858    0.3626 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6096    1.0254    1.2339 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2846    1.3305    0.9761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4887    0.8547   -1.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0270    1.4840   -0.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6131    1.6521    0.4765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5030   -0.5553    0.1718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2926   -0.2409    1.4652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0566   -2.4258    0.3081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6902   -1.6162   -1.2238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6997   -2.4573   -0.2288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9759   -1.6124    1.3166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6356    0.5658    0.1469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4478   -0.3532   -1.4432 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5971   -0.0145    1.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8483   -0.9165   -0.4360 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1828    1.1206   -1.6598 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9862    2.1297   -0.1257 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0406   -0.2078   -1.9840 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4220   -0.7344   -1.4808 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4039    0.0899    0.6291 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0318    1.3933    2.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7034    1.9028    1.6640 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
 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
  9 28  1  0
  9 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      20.005   6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.336   8.470   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      18.672   9.240   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      17.338   6.930   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.669   9.240   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      16.004   9.240   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      14.671   8.470   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      12.003   8.470   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      12.003   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    5                                                       
CONECT    4    6    7                                                       
CONECT    5    3   10                                                       
CONECT    6    4    8                                                       
CONECT    7    4    9                                                       
CONECT    8    6   13                                                       
CONECT    9    7   13                                                       
CONECT   10    5   14                                                       
CONECT   11   12   13                                                       
CONECT   12   11   16                                                       
CONECT   13    8    9   11                                                  
CONECT   14   10   15   16                                                  
CONECT   15   14                                                            
CONECT   16   12   14                                                       
MASTER        0    0    0    0    0    0    0    0   16    0   32    0
END

COMPND    HMDB0037718
HETATM    1  C1  UNL     1      -5.071   0.964  -0.252  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.395  -0.354   0.337  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.570  -1.488  -0.106  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.139  -1.511   0.200  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.328  -0.383  -0.352  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.882  -0.610   0.006  1.00  0.00           C  
HETATM    7  O1  UNL     1      -0.575  -1.621   0.658  1.00  0.00           O  
HETATM    8  O2  UNL     1       0.116   0.272  -0.370  1.00  0.00           O  
HETATM    9  C7  UNL     1       1.460   0.007  -0.006  1.00  0.00           C  
HETATM   10  C8  UNL     1       2.297   1.156  -0.566  1.00  0.00           C  
HETATM   11  C9  UNL     1       3.710   0.886  -0.189  1.00  0.00           C  
HETATM   12  C10 UNL     1       4.497   0.140  -1.069  1.00  0.00           C  
HETATM   13  C11 UNL     1       5.811  -0.158  -0.804  1.00  0.00           C  
HETATM   14  C12 UNL     1       6.389   0.286   0.363  1.00  0.00           C  
HETATM   15  C13 UNL     1       5.610   1.025   1.234  1.00  0.00           C  
HETATM   16  C14 UNL     1       4.285   1.330   0.976  1.00  0.00           C  
HETATM   17  H1  UNL     1      -4.489   0.855  -1.170  1.00  0.00           H  
HETATM   18  H2  UNL     1      -6.027   1.484  -0.611  1.00  0.00           H  
HETATM   19  H3  UNL     1      -4.613   1.652   0.476  1.00  0.00           H  
HETATM   20  H4  UNL     1      -6.503  -0.555   0.172  1.00  0.00           H  
HETATM   21  H5  UNL     1      -5.293  -0.241   1.465  1.00  0.00           H  
HETATM   22  H6  UNL     1      -5.057  -2.426   0.308  1.00  0.00           H  
HETATM   23  H7  UNL     1      -4.690  -1.616  -1.224  1.00  0.00           H  
HETATM   24  H8  UNL     1      -2.700  -2.457  -0.229  1.00  0.00           H  
HETATM   25  H9  UNL     1      -2.976  -1.612   1.317  1.00  0.00           H  
HETATM   26  H10 UNL     1      -2.636   0.566   0.147  1.00  0.00           H  
HETATM   27  H11 UNL     1      -2.448  -0.353  -1.443  1.00  0.00           H  
HETATM   28  H12 UNL     1       1.597  -0.014   1.099  1.00  0.00           H  
HETATM   29  H13 UNL     1       1.848  -0.917  -0.436  1.00  0.00           H  
HETATM   30  H14 UNL     1       2.183   1.121  -1.660  1.00  0.00           H  
HETATM   31  H15 UNL     1       1.986   2.130  -0.126  1.00  0.00           H  
HETATM   32  H16 UNL     1       4.041  -0.208  -1.984  1.00  0.00           H  
HETATM   33  H17 UNL     1       6.422  -0.734  -1.481  1.00  0.00           H  
HETATM   34  H18 UNL     1       7.404   0.090   0.629  1.00  0.00           H  
HETATM   35  H19 UNL     1       6.032   1.393   2.166  1.00  0.00           H  
HETATM   36  H20 UNL     1       3.703   1.903   1.664  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    7    8
CONECT    8    9
CONECT    9   10   28   29
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

HMDB0037718
     RDKit          3D
2-Phenylethyl hexanoate
 36 36  0  0  0  0  0  0  0  0999 V2000
   -5.0708    0.9644   -0.2521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3948   -0.3542    0.3374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5705   -1.4875   -0.1059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1387   -1.5110    0.2005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3279   -0.3826   -0.3515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8815   -0.6097    0.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5749   -1.6212    0.6581 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1157    0.2717   -0.3700 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4602    0.0067   -0.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2969    1.1557   -0.5660 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7095    0.8864   -0.1888 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4967    0.1396   -1.0688 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8111   -0.1584   -0.8044 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3892    0.2858    0.3626 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6096    1.0254    1.2339 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2846    1.3305    0.9761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4887    0.8547   -1.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0270    1.4840   -0.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6131    1.6521    0.4765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5030   -0.5553    0.1718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2926   -0.2409    1.4652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0566   -2.4258    0.3081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6902   -1.6162   -1.2238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6997   -2.4573   -0.2288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9759   -1.6124    1.3166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6356    0.5658    0.1469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4478   -0.3532   -1.4432 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5971   -0.0145    1.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8483   -0.9165   -0.4360 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1828    1.1206   -1.6598 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9862    2.1297   -0.1257 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0406   -0.2078   -1.9840 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4220   -0.7344   -1.4808 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4039    0.0899    0.6291 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0318    1.3933    2.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7034    1.9028    1.6640 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
 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
  9 28  1  0
  9 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
2-Phenylethyl hexanoic acid	Generator
2-Phenethyl hexanoate	HMDB
2-Phenylethyl caproate	HMDB
Benzylcarbinyl caproate	HMDB
Benzylcarbinyl hexanoate	HMDB
FEMA 3221	HMDB
Hexanoic acid, 2-phenylethyl ester	HMDB
Hexanoic acid, phenethyl ester	HMDB
Phenethyl caproate	HMDB
Phenethyl hexanoate	HMDB
Phenylethyl caproate	HMDB
Phenylethyl hexanoate	HMDB
Phenylethyl N-hexanoate	HMDB

Chemical Formula

C₁₄H₂₀O₂

Average Molecular Weight

220.3074

Monoisotopic Molecular Weight

220.146329884

IUPAC Name

2-phenylethyl hexanoate

Traditional Name

2-phenylethyl hexanoate

CAS Registry Number

6290-37-5

SMILES

CCCCCC(=O)OCCC1=CC=CC=C1

InChI Identifier

InChI=1S/C14H20O2/c1-2-3-5-10-14(15)16-12-11-13-8-6-4-7-9-13/h4,6-9H,2-3,5,10-12H2,1H3

InChI Key

BUYNWUMUDHPPDS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acid esters

Direct Parent

Fatty acid esters

Alternative Parents

Substituents

Fatty acid ester
Benzenoid
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

Physiological effect

Organoleptic effect

Taste

Sweet

Odor

Disposition

Biological location

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0037718)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0037718)

Source

Endogenous

Endogenous (HMDB: HMDB0037718)

Plant

Plant (HMDB: HMDB0037718)

Animal

Animal (HMDB: HMDB0037718)

Exogenous

Food

Food (HMDB: HMDB0037718)

Fruit

Citrus

Citrus (FooDB: FOOD00859)

Fruits (FooDB: FOOD00871)

Beverage

Alcoholic beverage

Alcoholic beverages (FooDB: FOOD00854)

Exogenous (HMDB: HMDB0037718)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0037718)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0037718)

Lipid metabolism pathway (HMDB: HMDB0037718)

Biochemical process

Lipid transport (HMDB: HMDB0037718)

Role

Biological role

Energy source (HMDB: HMDB0037718)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0037718)

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	0.0072 g/L	ALOGPS
logP	4.44	ALOGPS
logP	3.97	ChemAxon
logS	-4.5	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	65.21 m³·mol⁻¹	ChemAxon
Polarizability	26.25 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]+	153.682	31661259
DarkChem	[M-H]-	152.418	31661259
DeepCCS	[M+H]+	152.591	30932474
DeepCCS	[M-H]-	148.903	30932474
DeepCCS	[M-2H]-	185.939	30932474
DeepCCS	[M+Na]+	161.603	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]-	157.2	32859911
AllCCS	[M+Na-2H]-	157.9	32859911
AllCCS	[M+HCOO]-	158.8	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	9.42 minutes	32390414
Predicted by Siyang on May 30, 2022	18.7764 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.17 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2651.7 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	621.3 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	241.0 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	365.3 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	449.7 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	842.3 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	811.2 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	94.9 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1730.6 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	613.7 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1661.7 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	553.8 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	464.3 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	504.9 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	532.5 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.9 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-Phenylethyl hexanoate	CCCCCC(=O)OCCC1=CC=CC=C1	2201.4	Standard polar	33892256
2-Phenylethyl hexanoate	CCCCCC(=O)OCCC1=CC=CC=C1	1597.3	Standard non polar	33892256
2-Phenylethyl hexanoate	CCCCCC(=O)OCCC1=CC=CC=C1	1651.7	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - 2-Phenylethyl hexanoate EI-B (Non-derivatized)	splash10-0udi-4900000000-0841c992786af8b784b3	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 2-Phenylethyl hexanoate EI-B (Non-derivatized)	splash10-0udi-4900000000-0841c992786af8b784b3	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Phenylethyl hexanoate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9300000000-71553d18952542a9e7a6	2016-09-22	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Phenylethyl hexanoate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Phenylethyl 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 - 2-Phenylethyl hexanoate 10V, Positive-QTOF	splash10-00di-6590000000-76ec7840a91d240721e1	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Phenylethyl hexanoate 20V, Positive-QTOF	splash10-0a4i-9810000000-45ac60b4ec807dd6b457	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Phenylethyl hexanoate 40V, Positive-QTOF	splash10-0a4l-9200000000-516bf27053410f8c88b4	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Phenylethyl hexanoate 10V, Negative-QTOF	splash10-014j-7490000000-734c57e5cd66038634d2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Phenylethyl hexanoate 20V, Negative-QTOF	splash10-014j-9810000000-3602f438a99d35ef24f4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Phenylethyl hexanoate 40V, Negative-QTOF	splash10-0007-9100000000-5499d339db07ef85a615	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Phenylethyl hexanoate 10V, Negative-QTOF	splash10-0002-9100000000-fb53d9de9fb85f36326e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Phenylethyl hexanoate 20V, Negative-QTOF	splash10-002g-9200000000-1d68dca13f7655194ad0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Phenylethyl hexanoate 40V, Negative-QTOF	splash10-0a4m-9000000000-d1edd252e08f751d44b5	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Phenylethyl hexanoate 10V, Positive-QTOF	splash10-0a4i-6910000000-40664de3608c721fce38	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Phenylethyl hexanoate 20V, Positive-QTOF	splash10-0a4i-5900000000-7b6634edc631b225fcdf	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Phenylethyl hexanoate 40V, Positive-QTOF	splash10-052f-9400000000-38eea0cdbc030c734d97	2021-09-22	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

FDB016847

KNApSAcK ID

Not Available

Chemspider ID

55313

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

61384

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

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for 2-Phenylethyl hexanoate (HMDB0037718)

MOL for HMDB0037718 (2-Phenylethyl hexanoate)

3D MOL for HMDB0037718 (2-Phenylethyl hexanoate)

3D SDF for HMDB0037718 (2-Phenylethyl hexanoate)

3D-SDF for HMDB0037718 (2-Phenylethyl hexanoate)

PDB for HMDB0037718 (2-Phenylethyl hexanoate)

3D PDB for HMDB0037718 (2-Phenylethyl hexanoate)

SMILES for HMDB0037718 (2-Phenylethyl hexanoate)

INCHI for HMDB0037718 (2-Phenylethyl hexanoate)

Structure for HMDB0037718 (2-Phenylethyl hexanoate)

3D Structure for HMDB0037718 (2-Phenylethyl hexanoate)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra