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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:57:53 UTC

Update Date

2022-03-07 02:53:38 UTC

HMDB ID

HMDB0033251

Secondary Accession Numbers

HMDB33251

Metabolite Identification

Common Name

Phenylmethyl benzeneacetate

Description

Phenylmethyl benzeneacetate belongs to the class of organic compounds known as benzyloxycarbonyls. These are organic compounds containing a carbonyl group substituted with a benzyloxyl group. Phenylmethyl benzeneacetate is a sweet, cocoa, and floral tasting compound. Based on a literature review very few articles have been published on Phenylmethyl benzeneacetate.

Structure

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

HMDB0033251
     RDKit          3D
Phenylmethyl benzeneacetate
 31 32  0  0  0  0  0  0  0  0999 V2000
    0.0717    0.6347    0.7083 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2400   -0.3893    0.1205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3280   -1.2881    0.6491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6324   -0.6025    0.5079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3054    0.0045    1.5212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5199    0.6699    1.3028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0574    0.7168    0.0288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3591    0.0893   -1.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1721   -0.5531   -0.7598 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3961   -0.7473   -1.0484 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4070   -0.0404   -1.6788 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6403    0.1398   -0.8518 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0174    1.3608   -0.3496 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1702    1.5044    0.4244 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9688    0.4156    0.7095 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5887   -0.8029    0.2049 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4519   -0.9433   -0.5588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1754   -1.5110    1.7250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3478   -2.2375    0.0980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9341    0.0042    2.5471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0525    1.1531    2.0999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9867    1.2111   -0.2202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7840    0.1342   -2.0173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6690   -1.0216   -1.5832 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6759   -0.5542   -2.6220 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0810    0.9874   -2.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3857    2.2130   -0.5812 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4417    2.4856    0.8063 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8830    0.5246    1.3250 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2319   -1.6636    0.4348 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1524   -1.8941   -0.9606 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  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
  9  4  1  0
 17 12  1  0
  3 18  1  0
  3 19  1  0
  5 20  1  0
  6 21  1  0
  7 22  1  0
  8 23  1  0
  9 24  1  0
 11 25  1  0
 11 26  1  0
 13 27  1  0
 14 28  1  0
 15 29  1  0
 16 30  1  0
 17 31  1  0
M  END


  Mrv0541 05061307002D          

 17 18  0  0  0  0            999 V2000
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    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
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    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
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    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
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    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
 13  7  2  0  0  0  0
 13  8  1  0  0  0  0
 13 11  1  0  0  0  0
 14  9  2  0  0  0  0
 14 10  1  0  0  0  0
 14 12  1  0  0  0  0
 15 11  1  0  0  0  0
 16 15  2  0  0  0  0
 17 12  1  0  0  0  0
 17 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033251

> <DATABASE_NAME>
hmdb

> <SMILES>
O=C(CC1=CC=CC=C1)OCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H14O2/c16-15(11-13-7-3-1-4-8-13)17-12-14-9-5-2-6-10-14/h1-10H,11-12H2

> <INCHI_KEY>
MIYFJEKZLFWKLZ-UHFFFAOYSA-N

> <FORMULA>
C15H14O2

> <MOLECULAR_WEIGHT>
226.2705

> <EXACT_MASS>
226.099379692

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
24.791340523363125

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
benzyl 2-phenylacetate

> <ALOGPS_LOGP>
3.72

> <JCHEM_LOGP>
3.4813612786666663

> <ALOGPS_LOGS>
-4.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.098153765598947

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
66.74730000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.00e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benzyl 2-phenylacetate

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0033251
     RDKit          3D
Phenylmethyl benzeneacetate
 31 32  0  0  0  0  0  0  0  0999 V2000
    0.0717    0.6347    0.7083 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2400   -0.3893    0.1205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3280   -1.2881    0.6491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6324   -0.6025    0.5079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3054    0.0045    1.5212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5199    0.6699    1.3028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0574    0.7168    0.0288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3591    0.0893   -1.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1721   -0.5531   -0.7598 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3961   -0.7473   -1.0484 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4070   -0.0404   -1.6788 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6403    0.1398   -0.8518 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0174    1.3608   -0.3496 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1702    1.5044    0.4244 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9688    0.4156    0.7095 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5887   -0.8029    0.2049 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4519   -0.9433   -0.5588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1754   -1.5110    1.7250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3478   -2.2375    0.0980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9341    0.0042    2.5471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0525    1.1531    2.0999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9867    1.2111   -0.2202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7840    0.1342   -2.0173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6690   -1.0216   -1.5832 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6759   -0.5542   -2.6220 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0810    0.9874   -2.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3857    2.2130   -0.5812 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4417    2.4856    0.8063 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8830    0.5246    1.3250 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2319   -1.6636    0.4348 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1524   -1.8941   -0.9606 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  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
  9  4  1  0
 17 12  1  0
  3 18  1  0
  3 19  1  0
  5 20  1  0
  6 21  1  0
  7 22  1  0
  8 23  1  0
  9 24  1  0
 11 25  1  0
 11 26  1  0
 13 27  1  0
 14 28  1  0
 15 29  1  0
 16 30  1  0
 17 31  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       0.000   6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.003   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.003   3.850   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       5.335   6.160   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       6.668   3.850   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   13                                                       
CONECT    8    4   13                                                       
CONECT    9    5   14                                                       
CONECT   10    6   14                                                       
CONECT   11   13   15                                                       
CONECT   12   14   17                                                       
CONECT   13    7    8   11                                                  
CONECT   14    9   10   12                                                  
CONECT   15   11   16   17                                                  
CONECT   16   15                                                            
CONECT   17   12   15                                                       
MASTER        0    0    0    0    0    0    0    0   17    0   36    0
END

COMPND    HMDB0033251
HETATM    1  O1  UNL     1       0.072   0.635   0.708  1.00  0.00           O  
HETATM    2  C1  UNL     1      -0.240  -0.389   0.120  1.00  0.00           C  
HETATM    3  C2  UNL     1      -1.328  -1.288   0.649  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.632  -0.602   0.508  1.00  0.00           C  
HETATM    5  C4  UNL     1      -3.305   0.005   1.521  1.00  0.00           C  
HETATM    6  C5  UNL     1      -4.520   0.670   1.303  1.00  0.00           C  
HETATM    7  C6  UNL     1      -5.057   0.717   0.029  1.00  0.00           C  
HETATM    8  C7  UNL     1      -4.359   0.089  -1.014  1.00  0.00           C  
HETATM    9  C8  UNL     1      -3.172  -0.553  -0.760  1.00  0.00           C  
HETATM   10  O2  UNL     1       0.396  -0.747  -1.048  1.00  0.00           O  
HETATM   11  C9  UNL     1       1.407  -0.040  -1.679  1.00  0.00           C  
HETATM   12  C10 UNL     1       2.640   0.140  -0.852  1.00  0.00           C  
HETATM   13  C11 UNL     1       3.017   1.361  -0.350  1.00  0.00           C  
HETATM   14  C12 UNL     1       4.170   1.504   0.424  1.00  0.00           C  
HETATM   15  C13 UNL     1       4.969   0.416   0.710  1.00  0.00           C  
HETATM   16  C14 UNL     1       4.589  -0.803   0.205  1.00  0.00           C  
HETATM   17  C15 UNL     1       3.452  -0.943  -0.559  1.00  0.00           C  
HETATM   18  H1  UNL     1      -1.175  -1.511   1.725  1.00  0.00           H  
HETATM   19  H2  UNL     1      -1.348  -2.237   0.098  1.00  0.00           H  
HETATM   20  H3  UNL     1      -2.934   0.004   2.547  1.00  0.00           H  
HETATM   21  H4  UNL     1      -5.053   1.153   2.100  1.00  0.00           H  
HETATM   22  H5  UNL     1      -5.987   1.211  -0.220  1.00  0.00           H  
HETATM   23  H6  UNL     1      -4.784   0.134  -2.017  1.00  0.00           H  
HETATM   24  H7  UNL     1      -2.669  -1.022  -1.583  1.00  0.00           H  
HETATM   25  H8  UNL     1       1.676  -0.554  -2.622  1.00  0.00           H  
HETATM   26  H9  UNL     1       1.081   0.987  -2.007  1.00  0.00           H  
HETATM   27  H10 UNL     1       2.386   2.213  -0.581  1.00  0.00           H  
HETATM   28  H11 UNL     1       4.442   2.486   0.806  1.00  0.00           H  
HETATM   29  H12 UNL     1       5.883   0.525   1.325  1.00  0.00           H  
HETATM   30  H13 UNL     1       5.232  -1.664   0.435  1.00  0.00           H  
HETATM   31  H14 UNL     1       3.152  -1.894  -0.961  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   10
CONECT    3    4   18   19
CONECT    4    5    5    9
CONECT    5    6   20
CONECT    6    7    7   21
CONECT    7    8   22
CONECT    8    9    9   23
CONECT    9   24
CONECT   10   11
CONECT   11   12   25   26
CONECT   12   13   13   17
CONECT   13   14   27
CONECT   14   15   15   28
CONECT   15   16   29
CONECT   16   17   17   30
CONECT   17   31
END

HMDB0033251
     RDKit          3D
Phenylmethyl benzeneacetate
 31 32  0  0  0  0  0  0  0  0999 V2000
    0.0717    0.6347    0.7083 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2400   -0.3893    0.1205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3280   -1.2881    0.6491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6324   -0.6025    0.5079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3054    0.0045    1.5212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5199    0.6699    1.3028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0574    0.7168    0.0288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3591    0.0893   -1.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1721   -0.5531   -0.7598 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3961   -0.7473   -1.0484 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4070   -0.0404   -1.6788 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6403    0.1398   -0.8518 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0174    1.3608   -0.3496 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1702    1.5044    0.4244 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9688    0.4156    0.7095 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5887   -0.8029    0.2049 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4519   -0.9433   -0.5588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1754   -1.5110    1.7250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3478   -2.2375    0.0980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9341    0.0042    2.5471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0525    1.1531    2.0999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9867    1.2111   -0.2202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7840    0.1342   -2.0173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6690   -1.0216   -1.5832 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6759   -0.5542   -2.6220 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0810    0.9874   -2.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3857    2.2130   -0.5812 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4417    2.4856    0.8063 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8830    0.5246    1.3250 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2319   -1.6636    0.4348 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1524   -1.8941   -0.9606 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  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
  9  4  1  0
 17 12  1  0
  3 18  1  0
  3 19  1  0
  5 20  1  0
  6 21  1  0
  7 22  1  0
  8 23  1  0
  9 24  1  0
 11 25  1  0
 11 26  1  0
 13 27  1  0
 14 28  1  0
 15 29  1  0
 16 30  1  0
 17 31  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Phenylmethyl benzeneacetic acid	Generator
Acetic acid, phenyl-, benzyl ester	HMDB
Benzeneacetic acid, phenylmethyl ester	HMDB
Benzyl alpha-toluate	HMDB
Benzyl benzeneacetate	HMDB
Benzyl phenylacetate	HMDB
Benzylphenyl acetate	HMDB
Benzylphenylacetate FCC	HMDB
FEMA 2149	HMDB
Phenylacetic acid, benzyl ester	HMDB
Phenylmethyl benzeneacetate, 9ci	HMDB
Benzyl 2-phenylacetic acid	Generator

Chemical Formula

C₁₅H₁₄O₂

Average Molecular Weight

226.2705

Monoisotopic Molecular Weight

226.099379692

IUPAC Name

benzyl 2-phenylacetate

Traditional Name

benzyl 2-phenylacetate

CAS Registry Number

102-16-9

SMILES

O=C(CC1=CC=CC=C1)OCC1=CC=CC=C1

InChI Identifier

InChI=1S/C15H14O2/c16-15(11-13-7-3-1-4-8-13)17-12-14-9-5-2-6-10-14/h1-10H,11-12H2

InChI Key

MIYFJEKZLFWKLZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzyloxycarbonyls. These are organic compounds containing a carbonyl group substituted with a benzyloxyl group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzyloxycarbonyls

Direct Parent

Benzyloxycarbonyls

Alternative Parents

Substituents

Benzyloxycarbonyl
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: HMDB0033251)

Cellular substructure

Membrane (HMDB: HMDB0033251)

Source

Exogenous

Food

Food (HMDB: HMDB0033251)

Not Available

Nutrient (HMDB: HMDB0033251)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	318.00 to 320.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Water Solubility	18.53 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	3.468 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.01 g/L	ALOGPS
logP	3.72	ALOGPS
logP	3.48	ChemAxon
logS	-4.4	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	5	ChemAxon
Refractivity	66.75 m³·mol⁻¹	ChemAxon
Polarizability	24.79 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]+	153.579	31661259
DarkChem	[M-H]-	151.241	31661259
DeepCCS	[M+H]+	150.763	30932474
DeepCCS	[M-H]-	148.368	30932474
DeepCCS	[M-2H]-	181.504	30932474
DeepCCS	[M+Na]+	156.793	30932474
AllCCS	[M+H]+	151.6	32859911
AllCCS	[M+H-H2O]+	147.5	32859911
AllCCS	[M+NH4]+	155.4	32859911
AllCCS	[M+Na]+	156.5	32859911
AllCCS	[M-H]-	156.1	32859911
AllCCS	[M+Na-2H]-	155.9	32859911
AllCCS	[M+HCOO]-	155.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Phenylmethyl benzeneacetate	O=C(CC1=CC=CC=C1)OCC1=CC=CC=C1	2618.8	Standard polar	33892256
Phenylmethyl benzeneacetate	O=C(CC1=CC=CC=C1)OCC1=CC=CC=C1	1764.5	Standard non polar	33892256
Phenylmethyl benzeneacetate	O=C(CC1=CC=CC=C1)OCC1=CC=CC=C1	1846.8	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - Phenylmethyl benzeneacetate EI-B (Non-derivatized)	splash10-0006-9000000000-6831da3ba6ae0b8c0c19	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Phenylmethyl benzeneacetate EI-B (Non-derivatized)	splash10-056r-9300000000-7ee5d43898f2268fb6d9	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Phenylmethyl benzeneacetate EI-B (Non-derivatized)	splash10-0006-9000000000-43beb664c9482065b76e	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Phenylmethyl benzeneacetate EI-B (Non-derivatized)	splash10-0006-9000000000-6831da3ba6ae0b8c0c19	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Phenylmethyl benzeneacetate EI-B (Non-derivatized)	splash10-056r-9300000000-7ee5d43898f2268fb6d9	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Phenylmethyl benzeneacetate EI-B (Non-derivatized)	splash10-0006-9000000000-43beb664c9482065b76e	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phenylmethyl benzeneacetate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9000000000-997ce469bfce10b46690	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phenylmethyl benzeneacetate 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 - Phenylmethyl benzeneacetate 10V, Positive-QTOF	splash10-004i-1490000000-76a343c420e66a1524a7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phenylmethyl benzeneacetate 20V, Positive-QTOF	splash10-014l-3920000000-6074d12747e20f6779f4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phenylmethyl benzeneacetate 40V, Positive-QTOF	splash10-0006-9300000000-7efbe310ccee73cebcd7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phenylmethyl benzeneacetate 10V, Negative-QTOF	splash10-00or-1890000000-ebc5271668b48aa381e2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phenylmethyl benzeneacetate 20V, Negative-QTOF	splash10-0170-2920000000-319447e30bd646e7e0ce	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phenylmethyl benzeneacetate 40V, Negative-QTOF	splash10-016u-8900000000-6a346a05ff9083bf1be7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phenylmethyl benzeneacetate 10V, Positive-QTOF	splash10-004i-1190000000-ea815906b98db796a526	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phenylmethyl benzeneacetate 20V, Positive-QTOF	splash10-0006-9410000000-f6ee9b7a2fcb72012110	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phenylmethyl benzeneacetate 40V, Positive-QTOF	splash10-0006-9300000000-566bdeb1e392c7670100	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phenylmethyl benzeneacetate 10V, Negative-QTOF	splash10-056r-4940000000-99b5b54e0ddd519a6b16	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phenylmethyl benzeneacetate 20V, Negative-QTOF	splash10-0a6r-7900000000-2d376253f7716f0de4bb	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phenylmethyl benzeneacetate 40V, Negative-QTOF	splash10-004i-9100000000-156e1891722e22847210	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

FDB011272

KNApSAcK ID

Not Available

Chemspider ID

54960

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

60999

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1021131

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 Phenylmethyl benzeneacetate (HMDB0033251)

MOL for HMDB0033251 (Phenylmethyl benzeneacetate)

3D MOL for HMDB0033251 (Phenylmethyl benzeneacetate)

3D SDF for HMDB0033251 (Phenylmethyl benzeneacetate)

3D-SDF for HMDB0033251 (Phenylmethyl benzeneacetate)

PDB for HMDB0033251 (Phenylmethyl benzeneacetate)

3D PDB for HMDB0033251 (Phenylmethyl benzeneacetate)

SMILES for HMDB0033251 (Phenylmethyl benzeneacetate)

INCHI for HMDB0033251 (Phenylmethyl benzeneacetate)

Structure for HMDB0033251 (Phenylmethyl benzeneacetate)

3D Structure for HMDB0033251 (Phenylmethyl benzeneacetate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra