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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 19:57:31 UTC

Update Date

2022-03-07 02:54:19 UTC

HMDB ID

HMDB0035019

Secondary Accession Numbers

HMDB35019

Metabolite Identification

Common Name

Phenethyl salicylate

Description

Phenethyl salicylate belongs to the class of organic compounds known as o-hydroxybenzoic acid esters. These are benzoic acid esters where the benzene ring is ortho-substituted with a hydroxy group. Phenethyl salicylate is a balsamic, carnation, and floral tasting compound. Based on a literature review very few articles have been published on Phenethyl salicylate.

Structure

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

HMDB0035019
     RDKit          3D
Phenethyl salicylate
 32 33  0  0  0  0  0  0  0  0999 V2000
   -0.8673    1.3284    0.7646 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4687    0.2935    0.3080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6737   -0.7488   -0.0385 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7168   -0.7846    0.0598 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3930    0.3045   -0.7745 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8654    0.1187   -0.5522 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5033    0.7795    0.4884 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8410    0.5736    0.6432 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5542   -0.2577   -0.1932 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8853   -0.8942   -1.2124 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5275   -0.7221   -1.4166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9160    0.2937    0.1910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6207    1.4346    0.5837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9755    1.4923    0.4967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7171    0.4360    0.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0470   -0.6882   -0.3685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6365   -0.7617   -0.2833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0615   -1.9370   -0.7001 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1068   -0.7784    1.0943 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0700   -1.7539   -0.3902 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1435    1.3108   -0.4360 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1686    0.1467   -1.8432 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8957    1.4236    1.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3308    1.0984    1.4643 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6258   -0.3860   -0.0225 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4360   -1.5497   -1.8755 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0457   -1.2443   -2.2319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0593    2.2742    0.9601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5431    2.3827    0.8018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8078    0.5204   -0.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5996   -1.5536   -0.7544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1156   -2.1513   -0.7079 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
 17 18  1  0
 11  6  1  0
 17 12  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  7 23  1  0
  8 24  1  0
  9 25  1  0
 10 26  1  0
 11 27  1  0
 13 28  1  0
 14 29  1  0
 15 30  1  0
 16 31  1  0
 18 32  1  0
M  END


  Mrv0541 05061308122D          

 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
   -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
    5.0013    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
    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
    4.2868    3.3000    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
    0.7145    3.7125    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
    0.0000    3.3000    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
    3.5724    4.5375    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
    2.8579    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  5  4  2  0  0  0  0
  6  2  1  0  0  0  0
  7  3  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 11 10  1  0  0  0  0
 12  6  2  0  0  0  0
 12  7  1  0  0  0  0
 12 10  1  0  0  0  0
 13  8  2  0  0  0  0
 14  9  2  0  0  0  0
 14 13  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  2  0  0  0  0
 18 11  1  0  0  0  0
 18 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035019

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=CC=CC=C1C(=O)OCCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H14O3/c16-14-9-5-4-8-13(14)15(17)18-11-10-12-6-2-1-3-7-12/h1-9,16H,10-11H2

> <INCHI_KEY>
YNMSDIQQNIRGDP-UHFFFAOYSA-N

> <FORMULA>
C15H14O3

> <MOLECULAR_WEIGHT>
242.2699

> <EXACT_MASS>
242.094294314

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
26.101571957267048

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-phenylethyl 2-hydroxybenzoate

> <ALOGPS_LOGP>
3.95

> <JCHEM_LOGP>
4.3362917806666665

> <ALOGPS_LOGS>
-3.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.719385209840565

> <JCHEM_PKA_STRONGEST_BASIC>
-4.287633811911022

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
69.43180000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.18e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-phenylethyl 2-hydroxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0035019
     RDKit          3D
Phenethyl salicylate
 32 33  0  0  0  0  0  0  0  0999 V2000
   -0.8673    1.3284    0.7646 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4687    0.2935    0.3080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6737   -0.7488   -0.0385 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7168   -0.7846    0.0598 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3930    0.3045   -0.7745 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8654    0.1187   -0.5522 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5033    0.7795    0.4884 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8410    0.5736    0.6432 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5542   -0.2577   -0.1932 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8853   -0.8942   -1.2124 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5275   -0.7221   -1.4166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9160    0.2937    0.1910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6207    1.4346    0.5837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9755    1.4923    0.4967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7171    0.4360    0.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0470   -0.6882   -0.3685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6365   -0.7617   -0.2833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0615   -1.9370   -0.7001 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1068   -0.7784    1.0943 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0700   -1.7539   -0.3902 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1435    1.3108   -0.4360 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1686    0.1467   -1.8432 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8957    1.4236    1.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3308    1.0984    1.4643 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6258   -0.3860   -0.0225 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4360   -1.5497   -1.8755 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0457   -1.2443   -2.2319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0593    2.2742    0.9601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5431    2.3827    0.8018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8078    0.5204   -0.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5996   -1.5536   -0.7544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1156   -2.1513   -0.7079 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
 17 18  1  0
 11  6  1  0
 17 12  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  7 23  1  0
  8 24  1  0
  9 25  1  0
 10 26  1  0
 11 27  1  0
 13 28  1  0
 14 29  1  0
 15 30  1  0
 16 31  1  0
 18 32  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      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.336   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       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.002   9.240   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668   8.470   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       5.335   9.240   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       5.335   4.620   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       4.001   6.930   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    6                                                       
CONECT    3    1    7                                                       
CONECT    4    5    8                                                       
CONECT    5    4    9                                                       
CONECT    6    2   12                                                       
CONECT    7    3   12                                                       
CONECT    8    4   13                                                       
CONECT    9    5   14                                                       
CONECT   10   11   12                                                       
CONECT   11   10   18                                                       
CONECT   12    6    7   10                                                  
CONECT   13    8   14   15                                                  
CONECT   14    9   13   16                                                  
CONECT   15   13   17   18                                                  
CONECT   16   14                                                            
CONECT   17   15                                                            
CONECT   18   11   15                                                       
MASTER        0    0    0    0    0    0    0    0   18    0   38    0
END

COMPND    HMDB0035019
HETATM    1  O1  UNL     1      -0.867   1.328   0.765  1.00  0.00           O  
HETATM    2  C1  UNL     1      -1.469   0.294   0.308  1.00  0.00           C  
HETATM    3  O2  UNL     1      -0.674  -0.749  -0.039  1.00  0.00           O  
HETATM    4  C2  UNL     1       0.717  -0.785   0.060  1.00  0.00           C  
HETATM    5  C3  UNL     1       1.393   0.304  -0.774  1.00  0.00           C  
HETATM    6  C4  UNL     1       2.865   0.119  -0.552  1.00  0.00           C  
HETATM    7  C5  UNL     1       3.503   0.780   0.488  1.00  0.00           C  
HETATM    8  C6  UNL     1       4.841   0.574   0.643  1.00  0.00           C  
HETATM    9  C7  UNL     1       5.554  -0.258  -0.193  1.00  0.00           C  
HETATM   10  C8  UNL     1       4.885  -0.894  -1.212  1.00  0.00           C  
HETATM   11  C9  UNL     1       3.528  -0.722  -1.417  1.00  0.00           C  
HETATM   12  C10 UNL     1      -2.916   0.294   0.191  1.00  0.00           C  
HETATM   13  C11 UNL     1      -3.621   1.435   0.584  1.00  0.00           C  
HETATM   14  C12 UNL     1      -4.975   1.492   0.497  1.00  0.00           C  
HETATM   15  C13 UNL     1      -5.717   0.436   0.020  1.00  0.00           C  
HETATM   16  C14 UNL     1      -5.047  -0.688  -0.369  1.00  0.00           C  
HETATM   17  C15 UNL     1      -3.637  -0.762  -0.283  1.00  0.00           C  
HETATM   18  O3  UNL     1      -3.062  -1.937  -0.700  1.00  0.00           O  
HETATM   19  H1  UNL     1       1.107  -0.778   1.094  1.00  0.00           H  
HETATM   20  H2  UNL     1       1.070  -1.754  -0.390  1.00  0.00           H  
HETATM   21  H3  UNL     1       1.144   1.311  -0.436  1.00  0.00           H  
HETATM   22  H4  UNL     1       1.169   0.147  -1.843  1.00  0.00           H  
HETATM   23  H5  UNL     1       2.896   1.424   1.119  1.00  0.00           H  
HETATM   24  H6  UNL     1       5.331   1.098   1.464  1.00  0.00           H  
HETATM   25  H7  UNL     1       6.626  -0.386  -0.023  1.00  0.00           H  
HETATM   26  H8  UNL     1       5.436  -1.550  -1.876  1.00  0.00           H  
HETATM   27  H9  UNL     1       3.046  -1.244  -2.232  1.00  0.00           H  
HETATM   28  H10 UNL     1      -3.059   2.274   0.960  1.00  0.00           H  
HETATM   29  H11 UNL     1      -5.543   2.383   0.802  1.00  0.00           H  
HETATM   30  H12 UNL     1      -6.808   0.520  -0.035  1.00  0.00           H  
HETATM   31  H13 UNL     1      -5.600  -1.554  -0.754  1.00  0.00           H  
HETATM   32  H14 UNL     1      -2.116  -2.151  -0.708  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   12
CONECT    3    4
CONECT    4    5   19   20
CONECT    5    6   21   22
CONECT    6    7    7   11
CONECT    7    8   23
CONECT    8    9    9   24
CONECT    9   10   25
CONECT   10   11   11   26
CONECT   11   27
CONECT   12   13   13   17
CONECT   13   14   28
CONECT   14   15   15   29
CONECT   15   16   30
CONECT   16   17   17   31
CONECT   17   18
CONECT   18   32
END

HMDB0035019
     RDKit          3D
Phenethyl salicylate
 32 33  0  0  0  0  0  0  0  0999 V2000
   -0.8673    1.3284    0.7646 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4687    0.2935    0.3080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6737   -0.7488   -0.0385 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7168   -0.7846    0.0598 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3930    0.3045   -0.7745 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8654    0.1187   -0.5522 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5033    0.7795    0.4884 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8410    0.5736    0.6432 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5542   -0.2577   -0.1932 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8853   -0.8942   -1.2124 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5275   -0.7221   -1.4166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9160    0.2937    0.1910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6207    1.4346    0.5837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9755    1.4923    0.4967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7171    0.4360    0.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0470   -0.6882   -0.3685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6365   -0.7617   -0.2833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0615   -1.9370   -0.7001 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1068   -0.7784    1.0943 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0700   -1.7539   -0.3902 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1435    1.3108   -0.4360 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1686    0.1467   -1.8432 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8957    1.4236    1.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3308    1.0984    1.4643 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6258   -0.3860   -0.0225 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4360   -1.5497   -1.8755 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0457   -1.2443   -2.2319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0593    2.2742    0.9601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5431    2.3827    0.8018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8078    0.5204   -0.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5996   -1.5536   -0.7544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1156   -2.1513   -0.7079 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
 17 18  1  0
 11  6  1  0
 17 12  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  7 23  1  0
  8 24  1  0
  9 25  1  0
 10 26  1  0
 11 27  1  0
 13 28  1  0
 14 29  1  0
 15 30  1  0
 16 31  1  0
 18 32  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Phenethyl salicylic acid	Generator
2-Phenylethyl 2-hydroxybenzoate	HMDB
2-Phenylethyl salicylate	HMDB
AKS-bbb/661	HMDB
Benzoic acid, 2-hydroxy-, 2-phenylethyl	HMDB
Benzoic acid, 2-hydroxy-, 2-phenylethyl ester	HMDB
Benzyl carbinyl salicylate	HMDB
Benzylcarbinyl 2-hydroxybenzoate	HMDB
Benzylcarbinyl salicylate	HMDB
beta -Phenylethyl salicylate	HMDB
beta-Phenylethyl salicylate	HMDB
FEMA 2868	HMDB
Phenylethyl salicyalte	HMDB
Phenylethyl salicylate	HMDB
Salicylic acid, phenethyl ester	HMDB
Salicylic acid, phenethyl ester (8ci)	HMDB
2-Phenylethyl 2-hydroxybenzoic acid	Generator
Phenethyl salicylate	MeSH

Chemical Formula

C₁₅H₁₄O₃

Average Molecular Weight

242.2699

Monoisotopic Molecular Weight

242.094294314

IUPAC Name

2-phenylethyl 2-hydroxybenzoate

Traditional Name

2-phenylethyl 2-hydroxybenzoate

CAS Registry Number

87-22-9

SMILES

OC1=CC=CC=C1C(=O)OCCC1=CC=CC=C1

InChI Identifier

InChI=1S/C15H14O3/c16-14-9-5-4-8-13(14)15(17)18-11-10-12-6-2-1-3-7-12/h1-9,16H,10-11H2

InChI Key

YNMSDIQQNIRGDP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as o-hydroxybenzoic acid esters. These are benzoic acid esters where the benzene ring is ortho-substituted with a hydroxy group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

o-Hydroxybenzoic acid esters

Alternative Parents

Substituents

O-hydroxybenzoic acid ester
Salicylic acid or derivatives
Benzoyl
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Vinylogous acid
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

Not Available

Ontology

Cell membrane (HMDB: HMDB0035019)

Cellular substructure

Membrane (HMDB: HMDB0035019)

Source

Exogenous

Food

Food (HMDB: HMDB0035019)

Not Available

Nutrient (HMDB: HMDB0035019)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	44 °C	Not Available
Boiling Point	370.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Water Solubility	7.86 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	4.503 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.072 g/L	ALOGPS
logP	3.95	ALOGPS
logP	4.34	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	9.72	ChemAxon
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	46.53 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	69.43 m³·mol⁻¹	ChemAxon
Polarizability	26.1 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	155.118	31661259
DarkChem	[M-H]-	153.653	31661259
DeepCCS	[M+H]+	154.677	30932474
DeepCCS	[M-H]-	152.319	30932474
DeepCCS	[M-2H]-	185.486	30932474
DeepCCS	[M+Na]+	160.771	30932474
AllCCS	[M+H]+	155.5	32859911
AllCCS	[M+H-H2O]+	151.5	32859911
AllCCS	[M+NH4]+	159.1	32859911
AllCCS	[M+Na]+	160.2	32859911
AllCCS	[M-H]-	158.7	32859911
AllCCS	[M+Na-2H]-	158.3	32859911
AllCCS	[M+HCOO]-	158.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Phenethyl salicylate	OC1=CC=CC=C1C(=O)OCCC1=CC=CC=C1	2710.4	Standard polar	33892256
Phenethyl salicylate	OC1=CC=CC=C1C(=O)OCCC1=CC=CC=C1	1835.2	Standard non polar	33892256
Phenethyl salicylate	OC1=CC=CC=C1C(=O)OCCC1=CC=CC=C1	1965.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Phenethyl salicylate,1TMS,isomer #1	C[Si](C)(C)OC1=CC=CC=C1C(=O)OCCC1=CC=CC=C1	2127.6	Semi standard non polar	33892256
Phenethyl salicylate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=CC=C1C(=O)OCCC1=CC=CC=C1	2356.3	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - Phenethyl salicylate EI-B (Non-derivatized)	splash10-0pb9-4900000000-eadf56160c35c6a08145	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Phenethyl salicylate EI-B (Non-derivatized)	splash10-0pb9-4900000000-eadf56160c35c6a08145	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phenethyl salicylate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0fk9-9800000000-0b5d8d67af066ea2e122	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phenethyl salicylate GC-MS (1 TMS) - 70eV, Positive	splash10-006x-6910000000-4bdd52caaa0f0c98d9d3	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phenethyl salicylate 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 salicylate 10V, Positive-QTOF	splash10-0006-2790000000-f4fbc51d2dc9882e14a3	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phenethyl salicylate 20V, Positive-QTOF	splash10-0ab9-1910000000-b31fe3de463774a722c3	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phenethyl salicylate 40V, Positive-QTOF	splash10-0zml-9400000000-e26ad11211886e5af1b8	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phenethyl salicylate 10V, Negative-QTOF	splash10-0006-2490000000-e7e3058b1ae4b2011c38	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phenethyl salicylate 20V, Negative-QTOF	splash10-000f-7920000000-f3e1039822d88268968a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phenethyl salicylate 40V, Negative-QTOF	splash10-0006-9100000000-4871ec2254f772cb2efd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phenethyl salicylate 10V, Positive-QTOF	splash10-05fu-0930000000-cd71f88f641fc1c95e64	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phenethyl salicylate 20V, Positive-QTOF	splash10-00di-1900000000-20af31d78f8a25595189	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phenethyl salicylate 40V, Positive-QTOF	splash10-0adl-9600000000-d30f53767c5ecd38602a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phenethyl salicylate 10V, Negative-QTOF	splash10-0006-2490000000-cb0971c7afa768eb369a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phenethyl salicylate 20V, Negative-QTOF	splash10-0006-9100000000-c0d60c40b32c10b0113a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phenethyl salicylate 40V, Negative-QTOF	splash10-0006-9000000000-7afe10b3b8c95d0d4434	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

FDB013624

KNApSAcK ID

C00053674

Chemspider ID

56124

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

62332

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1010131

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 salicylate (HMDB0035019)

MOL for HMDB0035019 (Phenethyl salicylate)

3D MOL for HMDB0035019 (Phenethyl salicylate)

3D SDF for HMDB0035019 (Phenethyl salicylate)

3D-SDF for HMDB0035019 (Phenethyl salicylate)

PDB for HMDB0035019 (Phenethyl salicylate)

3D PDB for HMDB0035019 (Phenethyl salicylate)

SMILES for HMDB0035019 (Phenethyl salicylate)

INCHI for HMDB0035019 (Phenethyl salicylate)

Structure for HMDB0035019 (Phenethyl salicylate)

3D Structure for HMDB0035019 (Phenethyl salicylate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra