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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 19:57:22 UTC

Update Date

2023-02-21 17:24:34 UTC

HMDB ID

HMDB0035016

Secondary Accession Numbers

HMDB35016

Metabolite Identification

Common Name

2-Phenylethyl pentanoate

Description

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

Structure

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

HMDB0035016
     RDKit          3D
2-Phenylethyl pentanoate
 33 33  0  0  0  0  0  0  0  0999 V2000
   -4.8425   -0.2983    0.5919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2063    0.9951    0.0841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6729    0.7482   -1.2669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6386   -0.3020   -1.4092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4024   -0.0762   -0.6295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1762    0.8871    0.1041 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4169   -1.0406   -0.7414 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8280   -1.0070   -0.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6180    0.2153   -0.5127 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9301    0.2806    0.1568 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0213   -0.3225   -0.4311 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2629   -0.2819    0.1653 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3951    0.3760    1.3668 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3046    0.9742    1.9465 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0573    0.9309    1.3429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6027   -0.6468   -0.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1048   -1.1121    0.6941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3798   -0.0810    1.5438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5398    1.4480    0.8065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0782    1.7079   -0.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5196    0.5247   -1.9486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2338    1.7140   -1.6557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4168   -0.4564   -2.4862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0531   -1.2681   -1.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3653   -1.9373   -0.2490 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6644   -0.8858    1.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0482    1.1567   -0.4146 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8298    0.1383   -1.6212 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8946   -0.8362   -1.3793 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1242   -0.7490   -0.2833 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3698    0.4006    1.8224 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3851    1.4951    2.8876 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1858    1.4041    1.7977 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  2 20  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  0
  4 24  1  0
  8 25  1  0
  8 26  1  0
  9 27  1  0
  9 28  1  0
 11 29  1  0
 12 30  1  0
 13 31  1  0
 14 32  1  0
 15 33  1  0
M  END

  Mrv0541 05061308122D          

 15 15  0  0  0  0            999 V2000
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
  9  3  1  0  0  0  0
 11 10  1  0  0  0  0
 12  7  2  0  0  0  0
 12  8  1  0  0  0  0
 12 10  1  0  0  0  0
 13  9  1  0  0  0  0
 14 13  2  0  0  0  0
 15 11  1  0  0  0  0
 15 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035016

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C13H18O2/c1-2-3-9-13(14)15-11-10-12-7-5-4-6-8-12/h4-8H,2-3,9-11H2,1H3

> <INCHI_KEY>
PDGPIBIURNPBSE-UHFFFAOYSA-N

> <FORMULA>
C13H18O2

> <MOLECULAR_WEIGHT>
206.2808

> <EXACT_MASS>
206.13067982

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
24.34343685720146

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-phenylethyl pentanoate

> <ALOGPS_LOGP>
3.82

> <JCHEM_LOGP>
3.525355841

> <ALOGPS_LOGS>
-3.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.033443634669882

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
60.60930000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.23e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-phenylethyl pentanoate

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0035016
     RDKit          3D
2-Phenylethyl pentanoate
 33 33  0  0  0  0  0  0  0  0999 V2000
   -4.8425   -0.2983    0.5919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2063    0.9951    0.0841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6729    0.7482   -1.2669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6386   -0.3020   -1.4092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4024   -0.0762   -0.6295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1762    0.8871    0.1041 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4169   -1.0406   -0.7414 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8280   -1.0070   -0.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6180    0.2153   -0.5127 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9301    0.2806    0.1568 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0213   -0.3225   -0.4311 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2629   -0.2819    0.1653 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3951    0.3760    1.3668 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3046    0.9742    1.9465 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0573    0.9309    1.3429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6027   -0.6468   -0.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1048   -1.1121    0.6941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3798   -0.0810    1.5438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5398    1.4480    0.8065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0782    1.7079   -0.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5196    0.5247   -1.9486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2338    1.7140   -1.6557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4168   -0.4564   -2.4862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0531   -1.2681   -1.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3653   -1.9373   -0.2490 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6644   -0.8858    1.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0482    1.1567   -0.4146 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8298    0.1383   -1.6212 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8946   -0.8362   -1.3793 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1242   -0.7490   -0.2833 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3698    0.4006    1.8224 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3851    1.4951    2.8876 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1858    1.4041    1.7977 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  2 20  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  0
  4 24  1  0
  8 25  1  0
  8 26  1  0
  9 27  1  0
  9 28  1  0
 11 29  1  0
 12 30  1  0
 13 31  1  0
 14 32  1  0
 15 33  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       6.668   8.470   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.002   9.240   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.336   8.470   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      20.005   6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      20.005   8.470   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      18.672   6.160   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      18.672   9.240   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      17.338   6.930   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.669   9.240   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      16.004   9.240   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      14.671   8.470   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      17.338   8.470   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.003   8.470   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      12.003   6.930   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      13.337   9.240   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    9                                                       
CONECT    4    5    6                                                       
CONECT    5    4    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5   12                                                       
CONECT    8    6   12                                                       
CONECT    9    3   13                                                       
CONECT   10   11   12                                                       
CONECT   11   10   15                                                       
CONECT   12    7    8   10                                                  
CONECT   13    9   14   15                                                  
CONECT   14   13                                                            
CONECT   15   11   13                                                       
MASTER        0    0    0    0    0    0    0    0   15    0   30    0
END

COMPND    HMDB0035016
HETATM    1  C1  UNL     1      -4.842  -0.298   0.592  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.206   0.995   0.084  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.673   0.748  -1.267  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.639  -0.302  -1.409  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.402  -0.076  -0.630  1.00  0.00           C  
HETATM    6  O1  UNL     1      -1.176   0.887   0.104  1.00  0.00           O  
HETATM    7  O2  UNL     1      -0.417  -1.041  -0.741  1.00  0.00           O  
HETATM    8  C6  UNL     1       0.828  -1.007  -0.084  1.00  0.00           C  
HETATM    9  C7  UNL     1       1.618   0.215  -0.513  1.00  0.00           C  
HETATM   10  C8  UNL     1       2.930   0.281   0.157  1.00  0.00           C  
HETATM   11  C9  UNL     1       4.021  -0.322  -0.431  1.00  0.00           C  
HETATM   12  C10 UNL     1       5.263  -0.282   0.165  1.00  0.00           C  
HETATM   13  C11 UNL     1       5.395   0.376   1.367  1.00  0.00           C  
HETATM   14  C12 UNL     1       4.305   0.974   1.946  1.00  0.00           C  
HETATM   15  C13 UNL     1       3.057   0.931   1.343  1.00  0.00           C  
HETATM   16  H1  UNL     1      -5.603  -0.647  -0.138  1.00  0.00           H  
HETATM   17  H2  UNL     1      -4.105  -1.112   0.694  1.00  0.00           H  
HETATM   18  H3  UNL     1      -5.380  -0.081   1.544  1.00  0.00           H  
HETATM   19  H4  UNL     1      -3.540   1.448   0.807  1.00  0.00           H  
HETATM   20  H5  UNL     1      -5.078   1.708  -0.027  1.00  0.00           H  
HETATM   21  H6  UNL     1      -4.520   0.525  -1.949  1.00  0.00           H  
HETATM   22  H7  UNL     1      -3.234   1.714  -1.656  1.00  0.00           H  
HETATM   23  H8  UNL     1      -2.417  -0.456  -2.486  1.00  0.00           H  
HETATM   24  H9  UNL     1      -3.053  -1.268  -1.046  1.00  0.00           H  
HETATM   25  H10 UNL     1       1.365  -1.937  -0.249  1.00  0.00           H  
HETATM   26  H11 UNL     1       0.664  -0.886   1.014  1.00  0.00           H  
HETATM   27  H12 UNL     1       1.048   1.157  -0.415  1.00  0.00           H  
HETATM   28  H13 UNL     1       1.830   0.138  -1.621  1.00  0.00           H  
HETATM   29  H14 UNL     1       3.895  -0.836  -1.379  1.00  0.00           H  
HETATM   30  H15 UNL     1       6.124  -0.749  -0.283  1.00  0.00           H  
HETATM   31  H16 UNL     1       6.370   0.401   1.822  1.00  0.00           H  
HETATM   32  H17 UNL     1       4.385   1.495   2.888  1.00  0.00           H  
HETATM   33  H18 UNL     1       2.186   1.404   1.798  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3   19   20
CONECT    3    4   21   22
CONECT    4    5   23   24
CONECT    5    6    6    7
CONECT    7    8
CONECT    8    9   25   26
CONECT    9   10   27   28
CONECT   10   11   11   15
CONECT   11   12   29
CONECT   12   13   13   30
CONECT   13   14   31
CONECT   14   15   15   32
CONECT   15   33
END

HMDB0035016
     RDKit          3D
2-Phenylethyl pentanoate
 33 33  0  0  0  0  0  0  0  0999 V2000
   -4.8425   -0.2983    0.5919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2063    0.9951    0.0841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6729    0.7482   -1.2669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6386   -0.3020   -1.4092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4024   -0.0762   -0.6295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1762    0.8871    0.1041 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4169   -1.0406   -0.7414 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8280   -1.0070   -0.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6180    0.2153   -0.5127 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9301    0.2806    0.1568 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0213   -0.3225   -0.4311 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2629   -0.2819    0.1653 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3951    0.3760    1.3668 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3046    0.9742    1.9465 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0573    0.9309    1.3429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6027   -0.6468   -0.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1048   -1.1121    0.6941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3798   -0.0810    1.5438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5398    1.4480    0.8065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0782    1.7079   -0.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5196    0.5247   -1.9486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2338    1.7140   -1.6557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4168   -0.4564   -2.4862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0531   -1.2681   -1.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3653   -1.9373   -0.2490 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6644   -0.8858    1.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0482    1.1567   -0.4146 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8298    0.1383   -1.6212 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8946   -0.8362   -1.3793 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1242   -0.7490   -0.2833 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3698    0.4006    1.8224 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3851    1.4951    2.8876 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1858    1.4041    1.7977 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  2 20  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  0
  4 24  1  0
  8 25  1  0
  8 26  1  0
  9 27  1  0
  9 28  1  0
 11 29  1  0
 12 30  1  0
 13 31  1  0
 14 32  1  0
 15 33  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-Phenethyl valerate	ChEBI
Valeric acid phenethyl ester	ChEBI
2-Phenethyl valeric acid	Generator
Valerate phenethyl ester	Generator
2-Phenylethyl pentanoic acid	Generator
2-Phenethyl pentanoate	HMDB
beta-Phenylethyl valerate	HMDB
Pentanoic acid, 2-phenylethyl ester	HMDB
Phenethyl valerate	HMDB
Phenylethyl N-valerate	HMDB
Phenylethyl pentanoate	HMDB
Phenylethyl valerate	HMDB
Valeric acid, 2-phenylethyl ester	HMDB
Valeric acid, phenethyl ester	HMDB
Valeric acid, phenethyl ester (8ci)	HMDB

Chemical Formula

C₁₃H₁₈O₂

Average Molecular Weight

206.2808

Monoisotopic Molecular Weight

206.13067982

IUPAC Name

2-phenylethyl pentanoate

Traditional Name

2-phenylethyl pentanoate

CAS Registry Number

7460-74-4

SMILES

CCCCC(=O)OCCC1=CC=CC=C1

InChI Identifier

InChI=1S/C13H18O2/c1-2-3-9-13(14)15-11-10-12-7-5-4-6-8-12/h4-8H,2-3,9-11H2,1H3

InChI Key

PDGPIBIURNPBSE-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acid esters

Direct Parent

Fatty acid esters

Alternative Parents

Substituents

Fatty acid ester
Benzenoid
Monocyclic benzene moiety
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

fatty acid ester (CHEBI:87323 )

Ontology

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0035016)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0035016)

Source

Endogenous

Endogenous (HMDB: HMDB0035016)

Plant

Plant (HMDB: HMDB0035016)

Animal

Animal (HMDB: HMDB0035016)

Exogenous

Food

Food (HMDB: HMDB0035016)

Herb and spice

Herb

Peppermint (FooDB: FOOD00113)

Exogenous (HMDB: HMDB0035016)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0035016)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0035016)

Lipid metabolism pathway (HMDB: HMDB0035016)

Cellular process

Cell signaling (HMDB: HMDB0035016)

Biochemical process

Lipid transport (HMDB: HMDB0035016)

Role

Biological role

Energy source (HMDB: HMDB0035016)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0035016)

Food and nutrition

Food additive

Flavoring agent

Flavoring Agent (HMDB: HMDB0035016)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	268.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Water Solubility	14.26 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	3.827 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.022 g/L	ALOGPS
logP	3.82	ALOGPS
logP	3.53	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	60.61 m³·mol⁻¹	ChemAxon
Polarizability	24.34 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	148.622	31661259
DarkChem	[M-H]-	147.665	31661259
DeepCCS	[M+H]+	148.061	30932474
DeepCCS	[M-H]-	144.234	30932474
DeepCCS	[M-2H]-	181.468	30932474
DeepCCS	[M+Na]+	157.096	30932474
AllCCS	[M+H]+	148.5	32859911
AllCCS	[M+H-H2O]+	144.7	32859911
AllCCS	[M+NH4]+	152.0	32859911
AllCCS	[M+Na]+	153.0	32859911
AllCCS	[M-H]-	152.8	32859911
AllCCS	[M+Na-2H]-	153.6	32859911
AllCCS	[M+HCOO]-	154.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-Phenylethyl pentanoate	CCCCC(=O)OCCC1=CC=CC=C1	2100.3	Standard polar	33892256
2-Phenylethyl pentanoate	CCCCC(=O)OCCC1=CC=CC=C1	1496.8	Standard non polar	33892256
2-Phenylethyl pentanoate	CCCCC(=O)OCCC1=CC=CC=C1	1557.0	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 pentanoate EI-B (Non-derivatized)	splash10-0udi-7900000000-a77ae227e5011e89cd18	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 2-Phenylethyl pentanoate EI-B (Non-derivatized)	splash10-0udi-7900000000-a77ae227e5011e89cd18	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Phenylethyl pentanoate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4l-9200000000-d82ea7be2908bc1f8d28	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Phenylethyl pentanoate 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 pentanoate 10V, Positive-QTOF	splash10-0a4i-6690000000-034986689a39c25aaad1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Phenylethyl pentanoate 20V, Positive-QTOF	splash10-0a4i-8910000000-47aad4e77509b72b73d1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Phenylethyl pentanoate 40V, Positive-QTOF	splash10-052f-9300000000-3ad4c2a29f1a4009b016	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Phenylethyl pentanoate 10V, Negative-QTOF	splash10-0a59-8490000000-9386bf2cb479249b7e23	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Phenylethyl pentanoate 20V, Negative-QTOF	splash10-0zgi-9710000000-234afca5d7350902252b	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Phenylethyl pentanoate 40V, Negative-QTOF	splash10-0536-9100000000-02647213d6fc3150ea1e	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Phenylethyl pentanoate 10V, Negative-QTOF	splash10-0pc0-9460000000-ce448526af66d4b434a5	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Phenylethyl pentanoate 20V, Negative-QTOF	splash10-0036-9200000000-1ec707844e6f6296e838	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Phenylethyl pentanoate 40V, Negative-QTOF	splash10-014i-9000000000-c5cee43df68cb0f9bc6e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Phenylethyl pentanoate 10V, Positive-QTOF	splash10-0a4i-3900000000-7fd41a5dc3ef01537478	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Phenylethyl pentanoate 20V, Positive-QTOF	splash10-0a4i-9600000000-e3c25d21c97f12239f5a	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Phenylethyl pentanoate 40V, Positive-QTOF	splash10-0a4l-9600000000-4472cc2ca6597dced43d	2021-09-25	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-04	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
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

FDB013621

KNApSAcK ID

Not Available

Chemspider ID

73969

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

81964

PDB ID

Not Available

ChEBI ID

87323

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1048981

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for 2-Phenylethyl pentanoate (HMDB0035016)

MOL for HMDB0035016 (2-Phenylethyl pentanoate)

3D MOL for HMDB0035016 (2-Phenylethyl pentanoate)

3D SDF for HMDB0035016 (2-Phenylethyl pentanoate)

3D-SDF for HMDB0035016 (2-Phenylethyl pentanoate)

PDB for HMDB0035016 (2-Phenylethyl pentanoate)

3D PDB for HMDB0035016 (2-Phenylethyl pentanoate)

SMILES for HMDB0035016 (2-Phenylethyl pentanoate)

INCHI for HMDB0035016 (2-Phenylethyl pentanoate)

Structure for HMDB0035016 (2-Phenylethyl pentanoate)

3D Structure for HMDB0035016 (2-Phenylethyl pentanoate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra