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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 19:56:54 UTC

Update Date

2022-03-07 02:54:19 UTC

HMDB ID

HMDB0035009

Secondary Accession Numbers

HMDB35009

Metabolite Identification

Common Name

Phenethyl phenylacetate

Description

Phenethyl 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. Phenethyl phenylacetate is a sweet, balsam, and floral tasting compound. Phenethyl phenylacetate has been detected, but not quantified in, lindens (Tilia). This could make phenethyl phenylacetate a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Phenethyl phenylacetate.

Structure

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

HMDB0035009
     RDKit          3D
Phenethyl phenylacetate
 34 35  0  0  0  0  0  0  0  0999 V2000
   -0.8085   -0.8721    0.4964 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0775    0.2845    0.8952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3857    0.6379    1.4992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4352    0.4345    0.4873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0889   -0.7737    0.4435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0715   -0.9638   -0.4936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4132    0.0282   -1.3870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7321    1.2375   -1.3172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7551    1.4304   -0.3869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0697    1.2535    0.7417 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1584    0.9168    0.1773 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9414   -0.1061    0.9904 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2068   -0.3797    0.2701 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2436   -1.4449   -0.6029 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3884   -1.7158   -1.3009 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5048   -0.9191   -1.1281 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4945    0.1643   -0.2522 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3126    0.4195    0.4494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5389   -0.0940    2.3504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3773    1.6249    1.9642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8264   -1.5730    1.1557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5725   -1.9288   -0.5058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1985   -0.1513   -2.1184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9955    2.0113   -2.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2574    2.4065   -0.3843 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7904    1.8502    0.2221 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1314    0.6585   -0.9014 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1217    0.3968    1.9881 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4134   -1.0638    1.1119 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3688   -2.0925   -0.7592 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4102   -2.5598   -1.9892 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4192   -1.1484   -1.6956 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3812    0.7563   -0.1499 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3170    1.2751    1.1312 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  2 10  1  0
 10 11  1  0
 11 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
  9  4  1  0
 18 13  1  0
  3 19  1  0
  3 20  1  0
  5 21  1  0
  6 22  1  0
  7 23  1  0
  8 24  1  0
  9 25  1  0
 11 26  1  0
 11 27  1  0
 12 28  1  0
 12 29  1  0
 14 30  1  0
 15 31  1  0
 16 32  1  0
 17 33  1  0
 18 34  1  0
M  END


  Mrv0541 05061308112D          

 18 19  0  0  0  0            999 V2000
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  2  2  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  2  0  0  0  0
 12 11  1  0  0  0  0
 14  7  2  0  0  0  0
 14  8  1  0  0  0  0
 14 11  1  0  0  0  0
 15  9  2  0  0  0  0
 15 10  1  0  0  0  0
 15 13  1  0  0  0  0
 16 13  1  0  0  0  0
 17 16  2  0  0  0  0
 18 12  1  0  0  0  0
 18 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035009

> <DATABASE_NAME>
hmdb

> <SMILES>
O=C(CC1=CC=CC=C1)OCCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H16O2/c17-16(13-15-9-5-2-6-10-15)18-12-11-14-7-3-1-4-8-14/h1-10H,11-13H2

> <INCHI_KEY>
ZOZIRNMDEZKZHM-UHFFFAOYSA-N

> <FORMULA>
C16H16O2

> <MOLECULAR_WEIGHT>
240.297

> <EXACT_MASS>
240.115029756

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
27.056066977773973

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-phenylethyl 2-phenylacetate

> <ALOGPS_LOGP>
3.98

> <JCHEM_LOGP>
3.7700224836666663

> <ALOGPS_LOGS>
-4.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.086923581547974

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
71.5023

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.66e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-phenylethyl 2-phenylacetate

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0035009
     RDKit          3D
Phenethyl phenylacetate
 34 35  0  0  0  0  0  0  0  0999 V2000
   -0.8085   -0.8721    0.4964 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0775    0.2845    0.8952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3857    0.6379    1.4992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4352    0.4345    0.4873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0889   -0.7737    0.4435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0715   -0.9638   -0.4936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4132    0.0282   -1.3870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7321    1.2375   -1.3172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7551    1.4304   -0.3869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0697    1.2535    0.7417 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1584    0.9168    0.1773 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9414   -0.1061    0.9904 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2068   -0.3797    0.2701 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2436   -1.4449   -0.6029 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3884   -1.7158   -1.3009 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5048   -0.9191   -1.1281 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4945    0.1643   -0.2522 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3126    0.4195    0.4494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5389   -0.0940    2.3504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3773    1.6249    1.9642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8264   -1.5730    1.1557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5725   -1.9288   -0.5058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1985   -0.1513   -2.1184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9955    2.0113   -2.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2574    2.4065   -0.3843 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7904    1.8502    0.2221 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1314    0.6585   -0.9014 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1217    0.3968    1.9881 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4134   -1.0638    1.1119 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3688   -2.0925   -0.7592 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4102   -2.5598   -1.9892 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4192   -1.1484   -1.6956 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3812    0.7563   -0.1499 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3170    1.2751    1.1312 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  2 10  1  0
 10 11  1  0
 11 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
  9  4  1  0
 18 13  1  0
  3 19  1  0
  3 20  1  0
  5 21  1  0
  6 22  1  0
  7 23  1  0
  8 24  1  0
  9 25  1  0
 11 26  1  0
 11 27  1  0
 12 28  1  0
 12 29  1  0
 14 30  1  0
 15 31  1  0
 16 32  1  0
 17 33  1  0
 18 34  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       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      16.004   4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      16.004   6.160   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      14.671   3.850   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.671   6.930   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.337   4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.003   6.930   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.337   6.160   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.669   6.160   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      10.669   4.620   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       9.336   6.930   0.000  0.00  0.00           O+0
CONECT    1    3    4                                                       
CONECT    2    5    6                                                       
CONECT    3    1    7                                                       
CONECT    4    1    8                                                       
CONECT    5    2    9                                                       
CONECT    6    2   10                                                       
CONECT    7    3   14                                                       
CONECT    8    4   14                                                       
CONECT    9    5   15                                                       
CONECT   10    6   15                                                       
CONECT   11   12   14                                                       
CONECT   12   11   18                                                       
CONECT   13   15   16                                                       
CONECT   14    7    8   11                                                  
CONECT   15    9   10   13                                                  
CONECT   16   13   17   18                                                  
CONECT   17   16                                                            
CONECT   18   12   16                                                       
MASTER        0    0    0    0    0    0    0    0   18    0   38    0
END

COMPND    HMDB0035009
HETATM    1  O1  UNL     1      -0.808  -0.872   0.496  1.00  0.00           O  
HETATM    2  C1  UNL     1      -1.078   0.284   0.895  1.00  0.00           C  
HETATM    3  C2  UNL     1      -2.386   0.638   1.499  1.00  0.00           C  
HETATM    4  C3  UNL     1      -3.435   0.434   0.487  1.00  0.00           C  
HETATM    5  C4  UNL     1      -4.089  -0.774   0.444  1.00  0.00           C  
HETATM    6  C5  UNL     1      -5.071  -0.964  -0.494  1.00  0.00           C  
HETATM    7  C6  UNL     1      -5.413   0.028  -1.387  1.00  0.00           C  
HETATM    8  C7  UNL     1      -4.732   1.238  -1.317  1.00  0.00           C  
HETATM    9  C8  UNL     1      -3.755   1.430  -0.387  1.00  0.00           C  
HETATM   10  O2  UNL     1      -0.070   1.253   0.742  1.00  0.00           O  
HETATM   11  C9  UNL     1       1.158   0.917   0.177  1.00  0.00           C  
HETATM   12  C10 UNL     1       1.941  -0.106   0.990  1.00  0.00           C  
HETATM   13  C11 UNL     1       3.207  -0.380   0.270  1.00  0.00           C  
HETATM   14  C12 UNL     1       3.244  -1.445  -0.603  1.00  0.00           C  
HETATM   15  C13 UNL     1       4.388  -1.716  -1.301  1.00  0.00           C  
HETATM   16  C14 UNL     1       5.505  -0.919  -1.128  1.00  0.00           C  
HETATM   17  C15 UNL     1       5.494   0.164  -0.252  1.00  0.00           C  
HETATM   18  C16 UNL     1       4.313   0.419   0.449  1.00  0.00           C  
HETATM   19  H1  UNL     1      -2.539  -0.094   2.350  1.00  0.00           H  
HETATM   20  H2  UNL     1      -2.377   1.625   1.964  1.00  0.00           H  
HETATM   21  H3  UNL     1      -3.826  -1.573   1.156  1.00  0.00           H  
HETATM   22  H4  UNL     1      -5.572  -1.929  -0.506  1.00  0.00           H  
HETATM   23  H5  UNL     1      -6.199  -0.151  -2.118  1.00  0.00           H  
HETATM   24  H6  UNL     1      -4.995   2.011  -2.006  1.00  0.00           H  
HETATM   25  H7  UNL     1      -3.257   2.407  -0.384  1.00  0.00           H  
HETATM   26  H8  UNL     1       1.790   1.850   0.222  1.00  0.00           H  
HETATM   27  H9  UNL     1       1.131   0.659  -0.901  1.00  0.00           H  
HETATM   28  H10 UNL     1       2.122   0.397   1.988  1.00  0.00           H  
HETATM   29  H11 UNL     1       1.413  -1.064   1.112  1.00  0.00           H  
HETATM   30  H12 UNL     1       2.369  -2.092  -0.759  1.00  0.00           H  
HETATM   31  H13 UNL     1       4.410  -2.560  -1.989  1.00  0.00           H  
HETATM   32  H14 UNL     1       6.419  -1.148  -1.696  1.00  0.00           H  
HETATM   33  H15 UNL     1       6.381   0.756  -0.150  1.00  0.00           H  
HETATM   34  H16 UNL     1       4.317   1.275   1.131  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   10
CONECT    3    4   19   20
CONECT    4    5    5    9
CONECT    5    6   21
CONECT    6    7    7   22
CONECT    7    8   23
CONECT    8    9    9   24
CONECT    9   25
CONECT   10   11
CONECT   11   12   26   27
CONECT   12   13   28   29
CONECT   13   14   14   18
CONECT   14   15   30
CONECT   15   16   16   31
CONECT   16   17   32
CONECT   17   18   18   33
CONECT   18   34
END

HMDB0035009
     RDKit          3D
Phenethyl phenylacetate
 34 35  0  0  0  0  0  0  0  0999 V2000
   -0.8085   -0.8721    0.4964 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0775    0.2845    0.8952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3857    0.6379    1.4992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4352    0.4345    0.4873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0889   -0.7737    0.4435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0715   -0.9638   -0.4936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4132    0.0282   -1.3870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7321    1.2375   -1.3172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7551    1.4304   -0.3869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0697    1.2535    0.7417 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1584    0.9168    0.1773 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9414   -0.1061    0.9904 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2068   -0.3797    0.2701 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2436   -1.4449   -0.6029 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3884   -1.7158   -1.3009 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5048   -0.9191   -1.1281 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4945    0.1643   -0.2522 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3126    0.4195    0.4494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5389   -0.0940    2.3504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3773    1.6249    1.9642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8264   -1.5730    1.1557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5725   -1.9288   -0.5058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1985   -0.1513   -2.1184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9955    2.0113   -2.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2574    2.4065   -0.3843 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7904    1.8502    0.2221 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1314    0.6585   -0.9014 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1217    0.3968    1.9881 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4134   -1.0638    1.1119 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3688   -2.0925   -0.7592 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4102   -2.5598   -1.9892 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4192   -1.1484   -1.6956 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3812    0.7563   -0.1499 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3170    1.2751    1.1312 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  2 10  1  0
 10 11  1  0
 11 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
  9  4  1  0
 18 13  1  0
  3 19  1  0
  3 20  1  0
  5 21  1  0
  6 22  1  0
  7 23  1  0
  8 24  1  0
  9 25  1  0
 11 26  1  0
 11 27  1  0
 12 28  1  0
 12 29  1  0
 14 30  1  0
 15 31  1  0
 16 32  1  0
 17 33  1  0
 18 34  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Phenethyl phenylacetic acid	Generator
1-Phenylethyl phenylacetate	HMDB
2-Phenylethyl alpha -toluate	HMDB
2-Phenylethyl alpha-toluate	HMDB
2-Phenylethyl benzeneacetate	HMDB
2-Phenylethyl phenylacetate	HMDB
Acetic acid, phenyl-, phenethyl ester	HMDB
alpha -Toluate	HMDB
Benzeneacetic acid, 2-phenylethyl ester	HMDB
Benzyl carbinyl phenylacetate	HMDB
Benzylcarbinyl alpha -toluate	HMDB
Benzylcarbinyl alpha-toluate	HMDB
Benzylcarbinyl phenylacetate	HMDB
beta -Phenylethyl phenylacetate	HMDB
beta-Phenylethyl phenylacetate	HMDB
FEMA 2866	HMDB
Phenethyl alpha -toluate	HMDB
Phenethyl alpha-toluate	HMDB
Phenylacetic acid, 2-phenylethyl ester	HMDB
Phenylacetic acid, phenethyl ester	HMDB
Phenylethyl phenylacetate	HMDB
2-Phenylethyl 2-phenylacetic acid	Generator

Chemical Formula

C₁₆H₁₆O₂

Average Molecular Weight

240.297

Monoisotopic Molecular Weight

240.115029756

IUPAC Name

2-phenylethyl 2-phenylacetate

Traditional Name

2-phenylethyl 2-phenylacetate

CAS Registry Number

102-20-5

SMILES

O=C(CC1=CC=CC=C1)OCCC1=CC=CC=C1

InChI Identifier

InChI=1S/C16H16O2/c17-16(13-15-9-5-2-6-10-15)18-12-11-14-7-3-1-4-8-14/h1-10H,11-13H2

InChI Key

ZOZIRNMDEZKZHM-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: HMDB0035009)

Cellular substructure

Membrane (HMDB: HMDB0035009)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0035009)

Source

Exogenous

Food

Food (HMDB: HMDB0035009)

Herb and spice

Herb

Linden (FooDB: FOOD00184)

Endogenous

Plant

Plant (HMDB: HMDB0035009)

Not Available

Nutrient (HMDB: HMDB0035009)

Industrial application

Food and nutrition

Food additive

Flavoring agent

Flavoring agent (HMDB: HMDB0035009)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	28 °C	Not Available
Boiling Point	324.00 to 325.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Water Solubility	5.92 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	3.933 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0037 g/L	ALOGPS
logP	3.98	ALOGPS
logP	3.77	ChemAxon
logS	-4.8	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	6	ChemAxon
Refractivity	71.5 m³·mol⁻¹	ChemAxon
Polarizability	27.06 Å³	ChemAxon
Number of Rings	2	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]+	156.022	31661259
DarkChem	[M-H]-	153.865	31661259
DeepCCS	[M+H]+	154.606	30932474
DeepCCS	[M-H]-	152.248	30932474
DeepCCS	[M-2H]-	185.278	30932474
DeepCCS	[M+Na]+	160.699	30932474
AllCCS	[M+H]+	156.0	32859911
AllCCS	[M+H-H2O]+	152.1	32859911
AllCCS	[M+NH4]+	159.7	32859911
AllCCS	[M+Na]+	160.7	32859911
AllCCS	[M-H]-	161.2	32859911
AllCCS	[M+Na-2H]-	160.8	32859911
AllCCS	[M+HCOO]-	160.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Phenethyl phenylacetate	O=C(CC1=CC=CC=C1)OCCC1=CC=CC=C1	2720.0	Standard polar	33892256
Phenethyl phenylacetate	O=C(CC1=CC=CC=C1)OCCC1=CC=CC=C1	1778.9	Standard non polar	33892256
Phenethyl phenylacetate	O=C(CC1=CC=CC=C1)OCCC1=CC=CC=C1	1916.1	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 - Phenethyl phenylacetate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9100000000-a76f4bc6bd89012b376a	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phenethyl phenylacetate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phenethyl 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 - Phenethyl phenylacetate 10V, Positive-QTOF	splash10-0006-0790000000-68c03babc02eb30cea69	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phenethyl phenylacetate 20V, Positive-QTOF	splash10-0aor-0910000000-5a141b839856d468a229	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phenethyl phenylacetate 40V, Positive-QTOF	splash10-0ar3-8910000000-dfa56d5059bd534d932f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phenethyl phenylacetate 10V, Negative-QTOF	splash10-00kr-0970000000-469d21479b4bf27da048	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phenethyl phenylacetate 20V, Negative-QTOF	splash10-00kr-2910000000-fb0ee669adfdc8671c65	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phenethyl phenylacetate 40V, Negative-QTOF	splash10-014u-8900000000-e1e358b493bb99bb53a8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phenethyl phenylacetate 10V, Positive-QTOF	splash10-052f-0890000000-5d2adb0f2c6f2b539df3	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phenethyl phenylacetate 20V, Positive-QTOF	splash10-0abc-4900000000-0eac4734e89a642211f0	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phenethyl phenylacetate 40V, Positive-QTOF	splash10-0006-9200000000-64f45e71bfacaa3dab7d	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phenethyl phenylacetate 10V, Negative-QTOF	splash10-000i-1190000000-e4a3ca2778c7b74f7634	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phenethyl phenylacetate 20V, Negative-QTOF	splash10-0006-9320000000-bcc956a5c396cdd3734b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phenethyl phenylacetate 40V, Negative-QTOF	splash10-0006-9000000000-83386ad3a19b980afab0	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

FDB013613

KNApSAcK ID

Not Available

Chemspider ID

7319

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

7601

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1010111

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 Phenethyl phenylacetate (HMDB0035009)

MOL for HMDB0035009 (Phenethyl phenylacetate)

3D MOL for HMDB0035009 (Phenethyl phenylacetate)

3D SDF for HMDB0035009 (Phenethyl phenylacetate)

3D-SDF for HMDB0035009 (Phenethyl phenylacetate)

PDB for HMDB0035009 (Phenethyl phenylacetate)

3D PDB for HMDB0035009 (Phenethyl phenylacetate)

SMILES for HMDB0035009 (Phenethyl phenylacetate)

INCHI for HMDB0035009 (Phenethyl phenylacetate)

Structure for HMDB0035009 (Phenethyl phenylacetate)

3D Structure for HMDB0035009 (Phenethyl phenylacetate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra