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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:58:41 UTC

Update Date

2023-02-21 17:25:59 UTC

HMDB ID

HMDB0037720

Secondary Accession Numbers

HMDB37720

Metabolite Identification

Common Name

2-Phenylethyl 2-methylbutanoate

Description

2-Phenylethyl 2-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 2-methylbutanoate.

Structure

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

HMDB0037720
     RDKit          3D
2-Phenylethyl 2-methylbutanoate
 33 33  0  0  0  0  0  0  0  0999 V2000
   -3.8171   -1.2417    1.0492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8962   -1.1703   -0.4398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0776   -0.0724   -1.0364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4791    1.2940   -0.5570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6177   -0.2994   -0.8167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2378   -1.3212   -0.1938 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6587    0.5745   -1.2735 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7195    0.4496   -1.1181 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0752    0.4224    0.3530 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.2876    0.4644 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3906    1.4036    0.5142 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7613    1.2888    0.6166 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3606    0.0482    0.6735 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5668   -1.0794    0.6262 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1803   -0.9449    0.5224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9606   -0.2290    1.5061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9105   -1.7497    1.3816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6798   -1.8636    1.3981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4995   -2.1346   -0.8414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9438   -1.0650   -0.7467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2496   -0.0851   -2.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5134    1.5060   -0.8969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8339    2.0304   -1.1120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3122    1.4714    0.5065 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1889    1.3747   -1.5457 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1787   -0.3931   -1.6569 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8261    1.3751    0.8576 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6305   -0.4358    0.8809 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8800    2.3648    0.4667 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3517    2.1925    0.6511 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4310   -0.0864    0.7539 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0313   -2.0656    0.6706 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5507   -1.8465    0.4850 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
  3  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
  4 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 05061309582D          

 15 15  0  0  0  0            999 V2000
    2.1434    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
    8.5737    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    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
    7.1447    3.3000    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    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  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
 10  9  1  0  0  0  0
 11  2  1  0  0  0  0
 11  3  1  0  0  0  0
 12  7  2  0  0  0  0
 12  8  1  0  0  0  0
 12  9  1  0  0  0  0
 13 11  1  0  0  0  0
 14 13  2  0  0  0  0
 15 10  1  0  0  0  0
 15 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037720

> <DATABASE_NAME>
hmdb

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

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

> <INCHI_KEY>
KVKKTLBBYFABAZ-UHFFFAOYSA-N

> <FORMULA>
C13H18O2

> <MOLECULAR_WEIGHT>
206.2808

> <EXACT_MASS>
206.13067982

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
23.967452985182383

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-phenylethyl 2-methylbutanoate

> <ALOGPS_LOGP>
3.65

> <JCHEM_LOGP>
3.623773454333333

> <ALOGPS_LOGS>
-3.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.069175259250367

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
60.58280000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.91e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-phenylethyl 2-methylbutanoate

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0037720
     RDKit          3D
2-Phenylethyl 2-methylbutanoate
 33 33  0  0  0  0  0  0  0  0999 V2000
   -3.8171   -1.2417    1.0492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8962   -1.1703   -0.4398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0776   -0.0724   -1.0364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4791    1.2940   -0.5570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6177   -0.2994   -0.8167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2378   -1.3212   -0.1938 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6587    0.5745   -1.2735 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7195    0.4496   -1.1181 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0752    0.4224    0.3530 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.2876    0.4644 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3906    1.4036    0.5142 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7613    1.2888    0.6166 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3606    0.0482    0.6735 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5668   -1.0794    0.6262 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1803   -0.9449    0.5224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9606   -0.2290    1.5061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9105   -1.7497    1.3816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6798   -1.8636    1.3981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4995   -2.1346   -0.8414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9438   -1.0650   -0.7467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2496   -0.0851   -2.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5134    1.5060   -0.8969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8339    2.0304   -1.1120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3122    1.4714    0.5065 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1889    1.3747   -1.5457 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1787   -0.3931   -1.6569 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8261    1.3751    0.8576 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6305   -0.4358    0.8809 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8800    2.3648    0.4667 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3517    2.1925    0.6511 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4310   -0.0864    0.7539 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0313   -2.0656    0.6706 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5507   -1.8465    0.4850 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
  3  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
  4 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       4.001   6.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.668   8.470   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      16.004   4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      16.004   6.160   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      14.671   3.850   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      14.671   6.930   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.337   4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.003   6.930   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.669   6.160   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.337   6.160   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       8.002   4.620   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       9.336   6.930   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2   11                                                            
CONECT    3    1   11                                                       
CONECT    4    5    6                                                       
CONECT    5    4    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5   12                                                       
CONECT    8    6   12                                                       
CONECT    9   10   12                                                       
CONECT   10    9   15                                                       
CONECT   11    2    3   13                                                  
CONECT   12    7    8    9                                                  
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15   10   13                                                       
MASTER        0    0    0    0    0    0    0    0   15    0   30    0
END

COMPND    HMDB0037720
HETATM    1  C1  UNL     1      -3.817  -1.242   1.049  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.896  -1.170  -0.440  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.078  -0.072  -1.036  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.479   1.294  -0.557  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.618  -0.299  -0.817  1.00  0.00           C  
HETATM    6  O1  UNL     1      -1.238  -1.321  -0.194  1.00  0.00           O  
HETATM    7  O2  UNL     1      -0.659   0.574  -1.274  1.00  0.00           O  
HETATM    8  C6  UNL     1       0.719   0.450  -1.118  1.00  0.00           C  
HETATM    9  C7  UNL     1       1.075   0.422   0.353  1.00  0.00           C  
HETATM   10  C8  UNL     1       2.565   0.288   0.464  1.00  0.00           C  
HETATM   11  C9  UNL     1       3.391   1.404   0.514  1.00  0.00           C  
HETATM   12  C10 UNL     1       4.761   1.289   0.617  1.00  0.00           C  
HETATM   13  C11 UNL     1       5.361   0.048   0.673  1.00  0.00           C  
HETATM   14  C12 UNL     1       4.567  -1.079   0.626  1.00  0.00           C  
HETATM   15  C13 UNL     1       3.180  -0.945   0.522  1.00  0.00           C  
HETATM   16  H1  UNL     1      -3.961  -0.229   1.506  1.00  0.00           H  
HETATM   17  H2  UNL     1      -2.911  -1.750   1.382  1.00  0.00           H  
HETATM   18  H3  UNL     1      -4.680  -1.864   1.398  1.00  0.00           H  
HETATM   19  H4  UNL     1      -3.500  -2.135  -0.841  1.00  0.00           H  
HETATM   20  H5  UNL     1      -4.944  -1.065  -0.747  1.00  0.00           H  
HETATM   21  H6  UNL     1      -3.250  -0.085  -2.143  1.00  0.00           H  
HETATM   22  H7  UNL     1      -4.513   1.506  -0.897  1.00  0.00           H  
HETATM   23  H8  UNL     1      -2.834   2.030  -1.112  1.00  0.00           H  
HETATM   24  H9  UNL     1      -3.312   1.471   0.507  1.00  0.00           H  
HETATM   25  H10 UNL     1       1.189   1.375  -1.546  1.00  0.00           H  
HETATM   26  H11 UNL     1       1.179  -0.393  -1.657  1.00  0.00           H  
HETATM   27  H12 UNL     1       0.826   1.375   0.858  1.00  0.00           H  
HETATM   28  H13 UNL     1       0.631  -0.436   0.881  1.00  0.00           H  
HETATM   29  H14 UNL     1       2.880   2.365   0.467  1.00  0.00           H  
HETATM   30  H15 UNL     1       5.352   2.192   0.651  1.00  0.00           H  
HETATM   31  H16 UNL     1       6.431  -0.086   0.754  1.00  0.00           H  
HETATM   32  H17 UNL     1       5.031  -2.066   0.671  1.00  0.00           H  
HETATM   33  H18 UNL     1       2.551  -1.847   0.485  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3   19   20
CONECT    3    4    5   21
CONECT    4   22   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

HMDB0037720
     RDKit          3D
2-Phenylethyl 2-methylbutanoate
 33 33  0  0  0  0  0  0  0  0999 V2000
   -3.8171   -1.2417    1.0492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8962   -1.1703   -0.4398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0776   -0.0724   -1.0364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4791    1.2940   -0.5570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6177   -0.2994   -0.8167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2378   -1.3212   -0.1938 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6587    0.5745   -1.2735 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7195    0.4496   -1.1181 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0752    0.4224    0.3530 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.2876    0.4644 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3906    1.4036    0.5142 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7613    1.2888    0.6166 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3606    0.0482    0.6735 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5668   -1.0794    0.6262 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1803   -0.9449    0.5224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9606   -0.2290    1.5061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9105   -1.7497    1.3816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6798   -1.8636    1.3981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4995   -2.1346   -0.8414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9438   -1.0650   -0.7467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2496   -0.0851   -2.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5134    1.5060   -0.8969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8339    2.0304   -1.1120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3122    1.4714    0.5065 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1889    1.3747   -1.5457 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1787   -0.3931   -1.6569 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8261    1.3751    0.8576 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6305   -0.4358    0.8809 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8800    2.3648    0.4667 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3517    2.1925    0.6511 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4310   -0.0864    0.7539 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0313   -2.0656    0.6706 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5507   -1.8465    0.4850 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
  3  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
  4 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 2-methylbutanoic acid	Generator
2-Phenylethyl 2-methylbutyrate	HMDB
Benzylcarbinyl 2-methylbutyrate	HMDB
beta-Phenethyl alpha-methylbutanoate	HMDB
beta-Phenylethyl alpha-methylbutanoate	HMDB
Butanoic acid, 2-methyl-, 2-phenylethyl ester	HMDB
Butyric acid, 2-methyl-, phenethyl ester	HMDB
FEMA 3632	HMDB
Phenethyl 2-methylbutanoate	HMDB
Phenethyl 2-methylbutyrate	HMDB
Phenylethyl 2-methyl butyrate	HMDB
Phenylethyl 2-methylbutanoate	HMDB
Phenylethyl 2-methylbutyrate	HMDB

Chemical Formula

C₁₃H₁₈O₂

Average Molecular Weight

206.2808

Monoisotopic Molecular Weight

206.13067982

IUPAC Name

2-phenylethyl 2-methylbutanoate

Traditional Name

2-phenylethyl 2-methylbutanoate

CAS Registry Number

24817-51-4

SMILES

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

InChI Identifier

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

InChI Key

KVKKTLBBYFABAZ-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

Sweet

Disposition

Biological location

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0037720)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0037720)

Source

Endogenous

Endogenous (HMDB: HMDB0037720)

Plant

Plant (HMDB: HMDB0037720)

Animal

Animal (HMDB: HMDB0037720)

Exogenous

Food

Food (HMDB: HMDB0037720)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Beverage

Alcoholic beverage

Alcoholic beverages (FooDB: FOOD00854)

Exogenous (HMDB: HMDB0037720)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0037720)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0037720)

Lipid metabolism pathway (HMDB: HMDB0037720)

Biochemical process

Lipid transport (HMDB: HMDB0037720)

Role

Biological role

Energy source (HMDB: HMDB0037720)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0037720)

Food and nutrition

Food additive

Flavoring agent

Flavoring Agent (HMDB: HMDB0037720)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	136.00 °C. @ 30.00 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	0.029 g/L	ALOGPS
logP	3.65	ALOGPS
logP	3.62	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Basic)	-7.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	60.58 m³·mol⁻¹	ChemAxon
Polarizability	23.97 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]+	149.393	31661259
DarkChem	[M-H]-	147.208	31661259
DeepCCS	[M+H]+	147.718	30932474
DeepCCS	[M-H]-	144.91	30932474
DeepCCS	[M-2H]-	180.965	30932474
DeepCCS	[M+Na]+	156.503	30932474
AllCCS	[M+H]+	147.9	32859911
AllCCS	[M+H-H2O]+	144.0	32859911
AllCCS	[M+NH4]+	151.5	32859911
AllCCS	[M+Na]+	152.5	32859911
AllCCS	[M-H]-	152.3	32859911
AllCCS	[M+Na-2H]-	153.1	32859911
AllCCS	[M+HCOO]-	153.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-Phenylethyl 2-methylbutanoate	CCC(C)C(=O)OCCC1=CC=CC=C1	2006.9	Standard polar	33892256
2-Phenylethyl 2-methylbutanoate	CCC(C)C(=O)OCCC1=CC=CC=C1	1449.1	Standard non polar	33892256
2-Phenylethyl 2-methylbutanoate	CCC(C)C(=O)OCCC1=CC=CC=C1	1503.9	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 2-methylbutanoate EI-B (Non-derivatized)	splash10-0udi-6900000000-9602626c2b7551635129	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 2-Phenylethyl 2-methylbutanoate EI-B (Non-derivatized)	splash10-0udi-6900000000-9602626c2b7551635129	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Phenylethyl 2-methylbutanoate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4l-9200000000-26dcd55b83a6b159b31f	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Phenylethyl 2-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 2-methylbutanoate 10V, Positive-QTOF	splash10-0a4i-5490000000-f40c55f8562502480585	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Phenylethyl 2-methylbutanoate 20V, Positive-QTOF	splash10-0a4i-8910000000-b25aed1c06217f5ccdb8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Phenylethyl 2-methylbutanoate 40V, Positive-QTOF	splash10-0a4i-9100000000-47988ef21aa2dcfad86d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Phenylethyl 2-methylbutanoate 10V, Negative-QTOF	splash10-0a4i-2390000000-548b53c13d1cbc09e9d3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Phenylethyl 2-methylbutanoate 20V, Negative-QTOF	splash10-0zfr-9820000000-7ab3a073f011268cd783	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Phenylethyl 2-methylbutanoate 40V, Negative-QTOF	splash10-0pbl-9100000000-e0543f0c5ca3c11e31f5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Phenylethyl 2-methylbutanoate 10V, Positive-QTOF	splash10-0a4i-2900000000-d6527cbf4cdab786572d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Phenylethyl 2-methylbutanoate 20V, Positive-QTOF	splash10-0a4i-9500000000-8a112db7bb9bf6c51014	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Phenylethyl 2-methylbutanoate 40V, Positive-QTOF	splash10-052f-9300000000-818706fab9296ddb16a2	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Phenylethyl 2-methylbutanoate 10V, Negative-QTOF	splash10-0zfr-2950000000-0508d97c527de26672d0	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Phenylethyl 2-methylbutanoate 20V, Negative-QTOF	splash10-0udl-9600000000-f7a4bc5d4e0dd7a67600	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Phenylethyl 2-methylbutanoate 40V, Negative-QTOF	splash10-0a4i-9000000000-5306b7278c66c69d5ac8	2021-09-23	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

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

FDB016849

KNApSAcK ID

C00052658

Chemspider ID

453710

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

520148

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1029302

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 2-methylbutanoate (HMDB0037720)

MOL for HMDB0037720 (2-Phenylethyl 2-methylbutanoate)

3D MOL for HMDB0037720 (2-Phenylethyl 2-methylbutanoate)

3D SDF for HMDB0037720 (2-Phenylethyl 2-methylbutanoate)

3D-SDF for HMDB0037720 (2-Phenylethyl 2-methylbutanoate)

PDB for HMDB0037720 (2-Phenylethyl 2-methylbutanoate)

3D PDB for HMDB0037720 (2-Phenylethyl 2-methylbutanoate)

SMILES for HMDB0037720 (2-Phenylethyl 2-methylbutanoate)

INCHI for HMDB0037720 (2-Phenylethyl 2-methylbutanoate)

Structure for HMDB0037720 (2-Phenylethyl 2-methylbutanoate)

3D Structure for HMDB0037720 (2-Phenylethyl 2-methylbutanoate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra