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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 19:57:25 UTC

Update Date

2023-02-21 17:24:34 UTC

HMDB ID

HMDB0035017

Secondary Accession Numbers

HMDB35017

Metabolite Identification

Common Name

2-Phenylethyl 3-methylbutanoate

Description

2-Phenylethyl 3-methylbutanoate 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 3-methylbutanoate.

Structure

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

HMDB0035017
     RDKit          3D
2-Phenylethyl 3-methylbutanoate
 33 33  0  0  0  0  0  0  0  0999 V2000
    4.3434    0.5426   -0.8860 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1223    0.3019    0.5854 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2551   -1.1563    0.9056 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8246    0.8929    1.0746 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6468    0.3332    0.3836 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7394   -0.5310   -0.5027 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3990    0.7908    0.7394 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7397    0.2620    0.0840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0152    0.8755    0.5988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1360    0.2315   -0.1742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5918    0.7692   -1.3565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6180    0.1878   -2.0729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2237   -0.9643   -1.6180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7565   -1.4916   -0.4320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7392   -0.9234    0.2873 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4390    0.3551   -1.0704 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0953    1.5833   -1.1359 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8189   -0.1955   -1.5310 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9395    0.8351    1.1248 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2203   -1.3917    1.4320 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2602   -1.7832   -0.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4583   -1.4500    1.6103 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9072    1.9872    1.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7510    0.6509    2.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6719    0.4263   -1.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7773   -0.8256    0.3314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1639    0.5943    1.6647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0442    1.9615    0.4905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1127    1.6812   -1.7171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9639    0.6265   -3.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0307   -1.4114   -2.1925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2437   -2.4023   -0.0833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3915   -1.3623    1.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  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
  3 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


  Mrv1652309272007362D          

 15 15  0  0  0  0            999 V2000
 9997.7013 9999.5988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.4167 9999.1882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.1324 9999.5988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.8466 9999.1882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.5627 9999.5988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.2789 9999.1882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.9931 9999.5988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.2789 9998.3613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.8466 9998.3613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.9833 9999.1867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.2690 9999.5990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.5545 9999.1866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.5545 9998.3617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.2689 9997.9492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.9833 9998.3617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
  1 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035017

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C13H18O2/c1-11(2)10-13(14)15-9-8-12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3

> <INCHI_KEY>
JIMGVOCOYZFDKB-UHFFFAOYSA-N

> <FORMULA>
C13H18O2

> <MOLECULAR_WEIGHT>
206.2808

> <EXACT_MASS>
206.13067982

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
23.91126425635416

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-phenylethyl 3-methylbutanoate

> <ALOGPS_LOGP>
3.65

> <JCHEM_LOGP>
3.3678062723333326

> <ALOGPS_LOGS>
-3.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.036293673624073

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
60.55690000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.10e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-phenylethyl 3-methylbutanoate

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0035017
     RDKit          3D
2-Phenylethyl 3-methylbutanoate
 33 33  0  0  0  0  0  0  0  0999 V2000
    4.3434    0.5426   -0.8860 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1223    0.3019    0.5854 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2551   -1.1563    0.9056 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8246    0.8929    1.0746 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6468    0.3332    0.3836 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7394   -0.5310   -0.5027 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3990    0.7908    0.7394 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7397    0.2620    0.0840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0152    0.8755    0.5988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1360    0.2315   -0.1742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5918    0.7692   -1.3565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6180    0.1878   -2.0729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2237   -0.9643   -1.6180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7565   -1.4916   -0.4320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7392   -0.9234    0.2873 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4390    0.3551   -1.0704 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0953    1.5833   -1.1359 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8189   -0.1955   -1.5310 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9395    0.8351    1.1248 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2203   -1.3917    1.4320 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2602   -1.7832   -0.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4583   -1.4500    1.6103 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9072    1.9872    1.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7510    0.6509    2.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6719    0.4263   -1.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7773   -0.8256    0.3314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1639    0.5943    1.6647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0442    1.9615    0.4905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1127    1.6812   -1.7171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9639    0.6265   -3.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0307   -1.4114   -2.1925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2437   -2.4023   -0.0833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3915   -1.3623    1.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  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
  3 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                                 27-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-SEP-20         0                                  
HETATM    1  C   UNK     0    8662.3768665.918   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8663.7118665.151   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0    8665.0478665.918   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0    8666.3808665.151   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0    8667.7178665.918   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0    8669.0548665.151   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0    8670.3878665.918   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    8669.0548663.608   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0    8666.3808663.608   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0    8661.0368665.148   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0    8659.7028665.918   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0    8658.3688665.148   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0    8658.3688663.608   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    8659.7028662.839   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0    8661.0368663.608   0.000  0.00  0.00           C+0
CONECT    1    2   10                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    4                                                            
CONECT   10   11   15    1                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   10                                                       
MASTER        0    0    0    0    0    0    0    0   15    0   30    0
END

COMPND    HMDB0035017
HETATM    1  C1  UNL     1       4.343   0.543  -0.886  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.122   0.302   0.585  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.255  -1.156   0.906  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.825   0.893   1.075  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.647   0.333   0.384  1.00  0.00           C  
HETATM    6  O1  UNL     1       1.739  -0.531  -0.503  1.00  0.00           O  
HETATM    7  O2  UNL     1       0.399   0.791   0.739  1.00  0.00           O  
HETATM    8  C6  UNL     1      -0.740   0.262   0.084  1.00  0.00           C  
HETATM    9  C7  UNL     1      -2.015   0.876   0.599  1.00  0.00           C  
HETATM   10  C8  UNL     1      -3.136   0.232  -0.174  1.00  0.00           C  
HETATM   11  C9  UNL     1      -3.592   0.769  -1.356  1.00  0.00           C  
HETATM   12  C10 UNL     1      -4.618   0.188  -2.073  1.00  0.00           C  
HETATM   13  C11 UNL     1      -5.224  -0.964  -1.618  1.00  0.00           C  
HETATM   14  C12 UNL     1      -4.757  -1.492  -0.432  1.00  0.00           C  
HETATM   15  C13 UNL     1      -3.739  -0.923   0.287  1.00  0.00           C  
HETATM   16  H1  UNL     1       5.439   0.355  -1.070  1.00  0.00           H  
HETATM   17  H2  UNL     1       4.095   1.583  -1.136  1.00  0.00           H  
HETATM   18  H3  UNL     1       3.819  -0.196  -1.531  1.00  0.00           H  
HETATM   19  H4  UNL     1       4.939   0.835   1.125  1.00  0.00           H  
HETATM   20  H5  UNL     1       5.220  -1.392   1.432  1.00  0.00           H  
HETATM   21  H6  UNL     1       4.260  -1.783  -0.013  1.00  0.00           H  
HETATM   22  H7  UNL     1       3.458  -1.450   1.610  1.00  0.00           H  
HETATM   23  H8  UNL     1       2.907   1.987   1.000  1.00  0.00           H  
HETATM   24  H9  UNL     1       2.751   0.651   2.160  1.00  0.00           H  
HETATM   25  H10 UNL     1      -0.672   0.426  -1.010  1.00  0.00           H  
HETATM   26  H11 UNL     1      -0.777  -0.826   0.331  1.00  0.00           H  
HETATM   27  H12 UNL     1      -2.164   0.594   1.665  1.00  0.00           H  
HETATM   28  H13 UNL     1      -2.044   1.961   0.491  1.00  0.00           H  
HETATM   29  H14 UNL     1      -3.113   1.681  -1.717  1.00  0.00           H  
HETATM   30  H15 UNL     1      -4.964   0.626  -3.004  1.00  0.00           H  
HETATM   31  H16 UNL     1      -6.031  -1.411  -2.192  1.00  0.00           H  
HETATM   32  H17 UNL     1      -5.244  -2.402  -0.083  1.00  0.00           H  
HETATM   33  H18 UNL     1      -3.392  -1.362   1.220  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3    4   19
CONECT    3   20   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

HMDB0035017
     RDKit          3D
2-Phenylethyl 3-methylbutanoate
 33 33  0  0  0  0  0  0  0  0999 V2000
    4.3434    0.5426   -0.8860 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1223    0.3019    0.5854 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2551   -1.1563    0.9056 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8246    0.8929    1.0746 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6468    0.3332    0.3836 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7394   -0.5310   -0.5027 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3990    0.7908    0.7394 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7397    0.2620    0.0840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0152    0.8755    0.5988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1360    0.2315   -0.1742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5918    0.7692   -1.3565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6180    0.1878   -2.0729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2237   -0.9643   -1.6180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7565   -1.4916   -0.4320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7392   -0.9234    0.2873 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4390    0.3551   -1.0704 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0953    1.5833   -1.1359 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8189   -0.1955   -1.5310 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9395    0.8351    1.1248 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2203   -1.3917    1.4320 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2602   -1.7832   -0.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4583   -1.4500    1.6103 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9072    1.9872    1.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7510    0.6509    2.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6719    0.4263   -1.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7773   -0.8256    0.3314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1639    0.5943    1.6647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0442    1.9615    0.4905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1127    1.6812   -1.7171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9639    0.6265   -3.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0307   -1.4114   -2.1925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2437   -2.4023   -0.0833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3915   -1.3623    1.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  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
  3 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-Phenylethyl 3-methylbutanoic acid	Generator
2-Phenylethyl 3-methylbutirate	HMDB
2-Phenylethyl isopentanoate	HMDB
2-Phenylethyl isovalerate	HMDB
Benzyl carbinyl isovalerianate	HMDB
Benzylcarbinyl 3-methylbutanoate	HMDB
Benzylcarbinyl isopentanoate	HMDB
Benzylcarbinyl isovalerate	HMDB
beta -Phenylethyl isovalerate	HMDB
beta-Phenylethyl isovalerate	HMDB
Butanoic acid, 3-methyl-, 2-phenylethyl ester	HMDB
FEMA 2871	HMDB
Isovaleric acid, phenethyl ester	HMDB
Phenethyl 3-methylbutyrate	HMDB
Phenethyl isopentanoate	HMDB
Phenethyl isovalerate	HMDB, MeSH
Phenethyl isovalerianate	HMDB
Phenyl ethyl 3-methyl-butanoate	HMDB
Phenylethyl 3-methylbutyrate	HMDB
Phenylethyl isovalerate	HMDB
2-Phenylethyl 3-methylbutanoate	PhytoBank
2-Phenylethyl 3-methylbutyrate	PhytoBank
Phenylethyl 3-methylbutanoate	PhytoBank
β-Phenylethyl isovalerate	PhytoBank

Chemical Formula

C₁₃H₁₈O₂

Average Molecular Weight

206.2808

Monoisotopic Molecular Weight

206.13067982

IUPAC Name

2-phenylethyl 3-methylbutanoate

Traditional Name

2-phenylethyl 3-methylbutanoate

CAS Registry Number

140-26-1

SMILES

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

InChI Identifier

InChI=1S/C13H18O2/c1-11(2)10-13(14)15-9-8-12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3

InChI Key

JIMGVOCOYZFDKB-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

Not Available

Ontology

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0035017)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0035017)

Source

Endogenous

Endogenous (HMDB: HMDB0035017)

Plant

Plant (HMDB: HMDB0035017)

Animal

Animal (HMDB: HMDB0035017)

Exogenous

Food

Food (HMDB: HMDB0035017)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Beverage

Alcoholic beverage

Alcoholic beverages (FooDB: FOOD00854)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0035017)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0035017)

Lipid metabolism pathway (HMDB: HMDB0035017)

Cellular process

Cell signaling (HMDB: HMDB0035017)

Biochemical process

Lipid transport (HMDB: HMDB0035017)

Role

Biological role

Energy source (HMDB: HMDB0035017)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0035017)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	263.00 to 264.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Water Solubility	16.47 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	3.671 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.021 g/L	ALOGPS
logP	3.65	ALOGPS
logP	3.37	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	6	ChemAxon
Refractivity	60.56 m³·mol⁻¹	ChemAxon
Polarizability	23.91 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]+	148.991	31661259
DarkChem	[M-H]-	147.041	31661259
DeepCCS	[M+H]+	148.029	30932474
DeepCCS	[M-H]-	144.638	30932474
DeepCCS	[M-2H]-	181.434	30932474
DeepCCS	[M+Na]+	157.021	30932474
AllCCS	[M+H]+	147.0	32859911
AllCCS	[M+H-H2O]+	143.1	32859911
AllCCS	[M+NH4]+	150.6	32859911
AllCCS	[M+Na]+	151.6	32859911
AllCCS	[M-H]-	152.1	32859911
AllCCS	[M+Na-2H]-	152.7	32859911
AllCCS	[M+HCOO]-	153.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-Phenylethyl 3-methylbutanoate	CC(C)CC(=O)OCCC1=CC=CC=C1	1993.7	Standard polar	33892256
2-Phenylethyl 3-methylbutanoate	CC(C)CC(=O)OCCC1=CC=CC=C1	1439.2	Standard non polar	33892256
2-Phenylethyl 3-methylbutanoate	CC(C)CC(=O)OCCC1=CC=CC=C1	1507.1	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 3-methylbutanoate EI-B (Non-derivatized)	splash10-0udi-7900000000-baa61a546a03d2c7b7c3	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 2-Phenylethyl 3-methylbutanoate EI-B (Non-derivatized)	splash10-0udi-7900000000-baa61a546a03d2c7b7c3	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Phenylethyl 3-methylbutanoate GC-MS (Non-derivatized) - 70eV, Positive	splash10-052f-9300000000-8a7bc5db4e852eb63cf7	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Phenylethyl 3-methylbutanoate 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 3-methylbutanoate 10V, Positive-QTOF	splash10-0a4i-7690000000-2995d33bda3b8672ee4d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Phenylethyl 3-methylbutanoate 20V, Positive-QTOF	splash10-0a4l-9600000000-416b39213a2f1e4f1b55	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Phenylethyl 3-methylbutanoate 40V, Positive-QTOF	splash10-0a4l-9200000000-d881570d505b604bad57	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Phenylethyl 3-methylbutanoate 10V, Negative-QTOF	splash10-0a59-8490000000-e6639a9b1eea11b2660b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Phenylethyl 3-methylbutanoate 20V, Negative-QTOF	splash10-0zgi-9610000000-35cdbe3ab074f1b26725	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Phenylethyl 3-methylbutanoate 40V, Negative-QTOF	splash10-0kau-9100000000-c31158f98394d43de06a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Phenylethyl 3-methylbutanoate 10V, Negative-QTOF	splash10-0a4i-1290000000-86dc4db1084e86030875	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Phenylethyl 3-methylbutanoate 20V, Negative-QTOF	splash10-0udl-9500000000-3fc3ffe095f418d59007	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Phenylethyl 3-methylbutanoate 40V, Negative-QTOF	splash10-05n3-9000000000-a4f25530557439c258b5	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Phenylethyl 3-methylbutanoate 10V, Positive-QTOF	splash10-0a4i-0900000000-66961cfbe4714f065252	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Phenylethyl 3-methylbutanoate 20V, Positive-QTOF	splash10-0a4i-5900000000-3c6d5489812697a5ff31	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Phenylethyl 3-methylbutanoate 40V, Positive-QTOF	splash10-0a4l-9600000000-e6df26ae64840ab69021	2021-09-24	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

FDB013622

KNApSAcK ID

Not Available

Chemspider ID

8462

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

8792

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1010091

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 3-methylbutanoate (HMDB0035017)

MOL for HMDB0035017 (2-Phenylethyl 3-methylbutanoate)

3D MOL for HMDB0035017 (2-Phenylethyl 3-methylbutanoate)

3D SDF for HMDB0035017 (2-Phenylethyl 3-methylbutanoate)

3D-SDF for HMDB0035017 (2-Phenylethyl 3-methylbutanoate)

PDB for HMDB0035017 (2-Phenylethyl 3-methylbutanoate)

3D PDB for HMDB0035017 (2-Phenylethyl 3-methylbutanoate)

SMILES for HMDB0035017 (2-Phenylethyl 3-methylbutanoate)

INCHI for HMDB0035017 (2-Phenylethyl 3-methylbutanoate)

Structure for HMDB0035017 (2-Phenylethyl 3-methylbutanoate)

3D Structure for HMDB0035017 (2-Phenylethyl 3-methylbutanoate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra