Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 18:43:12 UTC

Update Date

2022-03-07 02:53:55 UTC

HMDB ID

HMDB0033946

Secondary Accession Numbers

HMDB33946

Metabolite Identification

Common Name

2-Phenylethyl benzoate

Description

2-Phenylethyl benzoate, also known as benzyl carbinyl benzoate or benzoate phenethyl ester, belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid. 2-Phenylethyl benzoate has been detected, but not quantified in, several different foods, such as bayberries (Myrica), pomes, teffs (Eragrostis tef), fox grapes (Vitis labrusca), and roselles (Hibiscus sabdariffa). This could make 2-phenylethyl benzoate a potential biomarker for the consumption of these foods. 2-Phenylethyl benzoate is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a significant number of articles have been published on 2-Phenylethyl benzoate.

Structure

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

HMDB0033946
     RDKit          3D
2-Phenylethyl benzoate
 31 32  0  0  0  0  0  0  0  0999 V2000
    1.1305   -0.9283    1.0881 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5925   -0.3548    0.0784 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6607    0.1228   -0.8295 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7104    0.0070   -0.6908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3059    0.6415    0.5108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7730    0.4136    0.4858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5768    1.3401   -0.1422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9466    1.1500   -0.1786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4951    0.0325    0.4153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7196   -0.9224    1.0568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3574   -0.6957    1.0711 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0398   -0.1894   -0.1457 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9743   -0.6487    0.7293 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3346   -0.4900    0.5125 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7408    0.1582   -0.6347 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8078    0.6216   -1.5170 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4518    0.4560   -1.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2180    0.4062   -1.5886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9611   -1.0838   -0.6610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0630    1.7308    0.5365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9136    0.1497    1.4293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0865    2.1937   -0.5881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5311    1.9060   -0.6834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5833   -0.1089    0.3806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1657   -1.7963    1.5194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7190   -1.4146    1.5599 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6575   -1.1534    1.6224 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664   -0.8639    1.2235 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7925    0.3011   -0.8386 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1291    1.1313   -2.4189 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7478    0.8398   -2.0148 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  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  2 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 11  6  1  0
 17 12  1  0
  4 18  1  0
  4 19  1  0
  5 20  1  0
  5 21  1  0
  7 22  1  0
  8 23  1  0
  9 24  1  0
 10 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 05061307272D          

 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
    2.8579    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
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    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
 12 11  1  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
 15 14  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>
HMDB0033946

> <DATABASE_NAME>
hmdb

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

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

> <INCHI_KEY>
OSORMYZMWHVFOZ-UHFFFAOYSA-N

> <FORMULA>
C15H14O2

> <MOLECULAR_WEIGHT>
226.2705

> <EXACT_MASS>
226.099379692

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
25.271753159359832

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-phenylethyl benzoate

> <ALOGPS_LOGP>
3.86

> <JCHEM_LOGP>
3.9898571023333327

> <ALOGPS_LOGS>
-4.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.891284517505798

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
67.4509

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.58e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-phenylethyl benzoate

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0033946
     RDKit          3D
2-Phenylethyl benzoate
 31 32  0  0  0  0  0  0  0  0999 V2000
    1.1305   -0.9283    1.0881 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5925   -0.3548    0.0784 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6607    0.1228   -0.8295 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7104    0.0070   -0.6908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3059    0.6415    0.5108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7730    0.4136    0.4858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5768    1.3401   -0.1422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9466    1.1500   -0.1786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4951    0.0325    0.4153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7196   -0.9224    1.0568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3574   -0.6957    1.0711 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0398   -0.1894   -0.1457 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9743   -0.6487    0.7293 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3346   -0.4900    0.5125 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7408    0.1582   -0.6347 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8078    0.6216   -1.5170 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4518    0.4560   -1.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2180    0.4062   -1.5886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9611   -1.0838   -0.6610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0630    1.7308    0.5365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9136    0.1497    1.4293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0865    2.1937   -0.5881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5311    1.9060   -0.6834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5833   -0.1089    0.3806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1657   -1.7963    1.5194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7190   -1.4146    1.5599 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6575   -1.1534    1.6224 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664   -0.8639    1.2235 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7925    0.3011   -0.8386 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1291    1.1313   -2.4189 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7478    0.8398   -2.0148 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  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  2 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 11  6  1  0
 17 12  1  0
  4 18  1  0
  4 19  1  0
  5 20  1  0
  5 21  1  0
  7 22  1  0
  8 23  1  0
  9 24  1  0
 10 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       5.335   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       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       8.002   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   12   13                                                       
CONECT   12   11   17                                                       
CONECT   13    7    8   11                                                  
CONECT   14    9   10   15                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   12   15                                                       
MASTER        0    0    0    0    0    0    0    0   17    0   36    0
END

COMPND    HMDB0033946
HETATM    1  O1  UNL     1       1.131  -0.928   1.088  1.00  0.00           O  
HETATM    2  C1  UNL     1       1.592  -0.355   0.078  1.00  0.00           C  
HETATM    3  O2  UNL     1       0.661   0.123  -0.830  1.00  0.00           O  
HETATM    4  C2  UNL     1      -0.710   0.007  -0.691  1.00  0.00           C  
HETATM    5  C3  UNL     1      -1.306   0.641   0.511  1.00  0.00           C  
HETATM    6  C4  UNL     1      -2.773   0.414   0.486  1.00  0.00           C  
HETATM    7  C5  UNL     1      -3.577   1.340  -0.142  1.00  0.00           C  
HETATM    8  C6  UNL     1      -4.947   1.150  -0.179  1.00  0.00           C  
HETATM    9  C7  UNL     1      -5.495   0.032   0.415  1.00  0.00           C  
HETATM   10  C8  UNL     1      -4.720  -0.922   1.057  1.00  0.00           C  
HETATM   11  C9  UNL     1      -3.357  -0.696   1.071  1.00  0.00           C  
HETATM   12  C10 UNL     1       3.040  -0.189  -0.146  1.00  0.00           C  
HETATM   13  C11 UNL     1       3.974  -0.649   0.729  1.00  0.00           C  
HETATM   14  C12 UNL     1       5.335  -0.490   0.512  1.00  0.00           C  
HETATM   15  C13 UNL     1       5.741   0.158  -0.635  1.00  0.00           C  
HETATM   16  C14 UNL     1       4.808   0.622  -1.517  1.00  0.00           C  
HETATM   17  C15 UNL     1       3.452   0.456  -1.288  1.00  0.00           C  
HETATM   18  H1  UNL     1      -1.218   0.406  -1.589  1.00  0.00           H  
HETATM   19  H2  UNL     1      -0.961  -1.084  -0.661  1.00  0.00           H  
HETATM   20  H3  UNL     1      -1.063   1.731   0.536  1.00  0.00           H  
HETATM   21  H4  UNL     1      -0.914   0.150   1.429  1.00  0.00           H  
HETATM   22  H5  UNL     1      -3.087   2.194  -0.588  1.00  0.00           H  
HETATM   23  H6  UNL     1      -5.531   1.906  -0.683  1.00  0.00           H  
HETATM   24  H7  UNL     1      -6.583  -0.109   0.381  1.00  0.00           H  
HETATM   25  H8  UNL     1      -5.166  -1.796   1.519  1.00  0.00           H  
HETATM   26  H9  UNL     1      -2.719  -1.415   1.560  1.00  0.00           H  
HETATM   27  H10 UNL     1       3.657  -1.153   1.622  1.00  0.00           H  
HETATM   28  H11 UNL     1       6.066  -0.864   1.223  1.00  0.00           H  
HETATM   29  H12 UNL     1       6.793   0.301  -0.839  1.00  0.00           H  
HETATM   30  H13 UNL     1       5.129   1.131  -2.419  1.00  0.00           H  
HETATM   31  H14 UNL     1       2.748   0.840  -2.015  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   12
CONECT    3    4
CONECT    4    5   18   19
CONECT    5    6   20   21
CONECT    6    7    7   11
CONECT    7    8   22
CONECT    8    9    9   23
CONECT    9   10   24
CONECT   10   11   11   25
CONECT   11   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

HMDB0033946
     RDKit          3D
2-Phenylethyl benzoate
 31 32  0  0  0  0  0  0  0  0999 V2000
    1.1305   -0.9283    1.0881 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5925   -0.3548    0.0784 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6607    0.1228   -0.8295 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7104    0.0070   -0.6908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3059    0.6415    0.5108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7730    0.4136    0.4858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5768    1.3401   -0.1422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9466    1.1500   -0.1786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4951    0.0325    0.4153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7196   -0.9224    1.0568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3574   -0.6957    1.0711 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0398   -0.1894   -0.1457 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9743   -0.6487    0.7293 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3346   -0.4900    0.5125 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7408    0.1582   -0.6347 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8078    0.6216   -1.5170 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4518    0.4560   -1.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2180    0.4062   -1.5886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9611   -1.0838   -0.6610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0630    1.7308    0.5365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9136    0.1497    1.4293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0865    2.1937   -0.5881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5311    1.9060   -0.6834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5833   -0.1089    0.3806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1657   -1.7963    1.5194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7190   -1.4146    1.5599 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6575   -1.1534    1.6224 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664   -0.8639    1.2235 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7925    0.3011   -0.8386 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1291    1.1313   -2.4189 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7478    0.8398   -2.0148 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  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  2 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 11  6  1  0
 17 12  1  0
  4 18  1  0
  4 19  1  0
  5 20  1  0
  5 21  1  0
  7 22  1  0
  8 23  1  0
  9 24  1  0
 10 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
Benzoic acid 2-phenylethyl ester	ChEBI
Benzoic acid phenethyl ester	ChEBI
Benzoic acid, 2-phenylethyl ester	ChEBI
Benzoic acid, phenethyl ester	ChEBI
Benzyl carbinyl benzoate	ChEBI
Benzylcarbinyl benzoate	ChEBI
Phenethyl alcohol, benzoate	ChEBI
Phenylethyl benzoate	ChEBI
Benzoate 2-phenylethyl ester	Generator
Benzoate phenethyl ester	Generator
Benzoate, 2-phenylethyl ester	Generator
Benzoate, phenethyl ester	Generator
Benzyl carbinyl benzoic acid	Generator
Benzylcarbinyl benzoic acid	Generator
Phenethyl alcohol, benzoic acid	Generator
Phenylethyl benzoic acid	Generator
2-Phenylethyl benzoic acid	Generator
2-Fenylethylester kyseliny benzoove	HMDB
2-Phenylethyl benzoate, 9ci	HMDB
beta-Phenethyl benzoate	HMDB
beta-Phenylethyl benzoate	HMDB
FEMA 2860	HMDB
Phenethyl benzoate	HMDB
Phenethylbenzoate	HMDB
Phenylethylbenzoic acid	HMDB

Chemical Formula

C₁₅H₁₄O₂

Average Molecular Weight

226.2705

Monoisotopic Molecular Weight

226.099379692

IUPAC Name

2-phenylethyl benzoate

Traditional Name

2-phenylethyl benzoate

CAS Registry Number

94-47-3

SMILES

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

InChI Identifier

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

InChI Key

OSORMYZMWHVFOZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Benzoic acid esters

Alternative Parents

Substituents

Benzoate ester
Benzoyl
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

a small molecule (CPD-12217 )

Ontology

Cellular substructure

Membrane (HMDB: HMDB0033946)

Ceylon cinnamon (FooDB: FOOD00051)

Herb

Linden (FooDB: FOOD00184)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	189.00 °C. @ 12.00 mm Hg	The Good Scents Company Information System
Water Solubility	11.99 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	4.01	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0076 g/L	ALOGPS
logP	3.86	ALOGPS
logP	3.99	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Basic)	-6.9	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	67.45 m³·mol⁻¹	ChemAxon
Polarizability	25.27 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]+	152.093	31661259
DarkChem	[M-H]-	151.207	31661259
DeepCCS	[M+H]+	150.242	30932474
DeepCCS	[M-H]-	147.846	30932474
DeepCCS	[M-2H]-	181.09	30932474
DeepCCS	[M+Na]+	156.26	30932474
AllCCS	[M+H]+	151.7	32859911
AllCCS	[M+H-H2O]+	147.6	32859911
AllCCS	[M+NH4]+	155.5	32859911
AllCCS	[M+Na]+	156.6	32859911
AllCCS	[M-H]-	156.0	32859911
AllCCS	[M+Na-2H]-	155.6	32859911
AllCCS	[M+HCOO]-	155.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-Phenylethyl benzoate	O=C(OCCC1=CC=CC=C1)C1=CC=CC=C1	2644.8	Standard polar	33892256
2-Phenylethyl benzoate	O=C(OCCC1=CC=CC=C1)C1=CC=CC=C1	1811.5	Standard non polar	33892256
2-Phenylethyl benzoate	O=C(OCCC1=CC=CC=C1)C1=CC=CC=C1	1855.1	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 benzoate EI-B (Non-derivatized)	splash10-0udi-4900000000-47ec2ba2cea1fcfe861f	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 2-Phenylethyl benzoate EI-B (Non-derivatized)	splash10-0udi-4900000000-47ec2ba2cea1fcfe861f	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Phenylethyl benzoate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-8900000000-d989cb75436c7bb68af9	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Phenylethyl benzoate 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 benzoate 10V, Positive-QTOF	splash10-056r-0690000000-125947ae36dcad3a1dc4	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Phenylethyl benzoate 20V, Positive-QTOF	splash10-0a4i-0910000000-134e8f40597cacccb249	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Phenylethyl benzoate 40V, Positive-QTOF	splash10-0a4i-6900000000-da512814836c53609701	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Phenylethyl benzoate 10V, Negative-QTOF	splash10-004i-0490000000-abd5484986085eb0f684	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Phenylethyl benzoate 20V, Negative-QTOF	splash10-00fr-2920000000-2411317c0ade17452b67	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Phenylethyl benzoate 40V, Negative-QTOF	splash10-0fb9-9700000000-a5fc3483f7c0f1516c84	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Phenylethyl benzoate 10V, Positive-QTOF	splash10-0a4i-0920000000-da4ddafb3dd6d5fcc1b3	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Phenylethyl benzoate 20V, Positive-QTOF	splash10-0a4i-4900000000-d892c819d5644925b54c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Phenylethyl benzoate 40V, Positive-QTOF	splash10-0a6r-9700000000-10a42656893b123b2097	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Phenylethyl benzoate 10V, Negative-QTOF	splash10-004i-0190000000-5ba788c974ba03089830	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Phenylethyl benzoate 20V, Negative-QTOF	splash10-00b9-9400000000-b83ca00e9a7a0df0b8a7	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Phenylethyl benzoate 40V, Negative-QTOF	splash10-004i-9000000000-88efe8a01d6b816df1b1	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

FDB031103

KNApSAcK ID

C00035016

Chemspider ID

6926

KEGG Compound ID

Not Available

BioCyc ID

CPD-12217

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

7194

PDB ID

Not Available

ChEBI ID

156233

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1012671

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 2-Phenylethyl benzoate (HMDB0033946)

MOL for HMDB0033946 (2-Phenylethyl benzoate)

3D MOL for HMDB0033946 (2-Phenylethyl benzoate)

3D SDF for HMDB0033946 (2-Phenylethyl benzoate)

3D-SDF for HMDB0033946 (2-Phenylethyl benzoate)

PDB for HMDB0033946 (2-Phenylethyl benzoate)

3D PDB for HMDB0033946 (2-Phenylethyl benzoate)

SMILES for HMDB0033946 (2-Phenylethyl benzoate)

INCHI for HMDB0033946 (2-Phenylethyl benzoate)

Structure for HMDB0033946 (2-Phenylethyl benzoate)

3D Structure for HMDB0033946 (2-Phenylethyl benzoate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra