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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 19:57:15 UTC

Update Date

2023-02-21 17:24:33 UTC

HMDB ID

HMDB0035014

Secondary Accession Numbers

HMDB35014

Metabolite Identification

Common Name

2-Phenylethyl butanoate

Description

2-Phenylethyl butanoate 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 significant number of articles have been published on 2-Phenylethyl butanoate.

Structure

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

HMDB0035014
     RDKit          3D
2-Phenylethyl butanoate
 30 30  0  0  0  0  0  0  0  0999 V2000
    3.9384    0.3478    0.5255 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1280    0.4829   -0.9628 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2456   -0.4844   -1.7221 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8142   -0.2906   -1.4683 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0980    0.5929   -2.0163 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1452   -1.1129   -0.5656 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2029   -1.0130   -0.2566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6185    0.3115    0.3227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0717    0.2371    0.5905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5615   -0.1986    1.7978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9325   -0.2674    2.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8439    0.1041    1.0817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3590    0.5398   -0.1258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0048    0.6015   -0.3569 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8072   -0.1865    1.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0462   -0.2725    0.7726 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8828    1.3409    1.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1759    0.2408   -1.1981 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9356    1.5255   -1.2532 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5320   -1.5062   -1.4113 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5167   -0.4076   -2.8040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8897   -1.2193   -1.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4353   -1.7890    0.5144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0886    0.5586    1.2609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4587    1.1558   -0.3736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8721   -0.4956    2.5755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3195   -0.6140    3.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9173    0.0442    1.2932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0602    0.8307   -0.8829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6295    0.9434   -1.3060 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  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  7 22  1  0
  7 23  1  0
  8 24  1  0
  8 25  1  0
 10 26  1  0
 11 27  1  0
 12 28  1  0
 13 29  1  0
 14 30  1  0
M  END

HMDB0035014
     RDKit          3D
2-Phenylethyl butanoate
 30 30  0  0  0  0  0  0  0  0999 V2000
    3.9384    0.3478    0.5255 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1280    0.4829   -0.9628 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2456   -0.4844   -1.7221 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8142   -0.2906   -1.4683 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0980    0.5929   -2.0163 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1452   -1.1129   -0.5656 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2029   -1.0130   -0.2566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6185    0.3115    0.3227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0717    0.2371    0.5905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5615   -0.1986    1.7978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9325   -0.2674    2.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8439    0.1041    1.0817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3590    0.5398   -0.1258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0048    0.6015   -0.3569 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8072   -0.1865    1.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0462   -0.2725    0.7726 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8828    1.3409    1.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1759    0.2408   -1.1981 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9356    1.5255   -1.2532 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5320   -1.5062   -1.4113 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5167   -0.4076   -2.8040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8897   -1.2193   -1.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4353   -1.7890    0.5144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0886    0.5586    1.2609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4587    1.1558   -0.3736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8721   -0.4956    2.5755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3195   -0.6140    3.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9173    0.0442    1.2932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0602    0.8307   -0.8829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6295    0.9434   -1.3060 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  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  7 22  1  0
  7 23  1  0
  8 24  1  0
  8 25  1  0
 10 26  1  0
 11 27  1  0
 12 28  1  0
 13 29  1  0
 14 30  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       5.335   6.160   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      16.004   4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      16.004   6.160   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.671   3.850   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.668   6.930   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      13.337   6.160   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       8.002   4.620   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       9.336   6.930   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    6                                                       
CONECT    3    4    5                                                       
CONECT    4    3    7                                                       
CONECT    5    3    8                                                       
CONECT    6    2   12                                                       
CONECT    7    4   11                                                       
CONECT    8    5   11                                                       
CONECT    9   10   11                                                       
CONECT   10    9   14                                                       
CONECT   11    7    8    9                                                  
CONECT   12    6   13   14                                                  
CONECT   13   12                                                            
CONECT   14   10   12                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END

COMPND    HMDB0035014
HETATM    1  C1  UNL     1       3.938   0.348   0.526  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.128   0.483  -0.963  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.246  -0.484  -1.722  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.814  -0.291  -1.468  1.00  0.00           C  
HETATM    5  O1  UNL     1       1.098   0.593  -2.016  1.00  0.00           O  
HETATM    6  O2  UNL     1       1.145  -1.113  -0.566  1.00  0.00           O  
HETATM    7  C5  UNL     1      -0.203  -1.013  -0.257  1.00  0.00           C  
HETATM    8  C6  UNL     1      -0.619   0.312   0.323  1.00  0.00           C  
HETATM    9  C7  UNL     1      -2.072   0.237   0.591  1.00  0.00           C  
HETATM   10  C8  UNL     1      -2.562  -0.199   1.798  1.00  0.00           C  
HETATM   11  C9  UNL     1      -3.933  -0.267   2.049  1.00  0.00           C  
HETATM   12  C10 UNL     1      -4.844   0.104   1.082  1.00  0.00           C  
HETATM   13  C11 UNL     1      -4.359   0.540  -0.126  1.00  0.00           C  
HETATM   14  C12 UNL     1      -3.005   0.602  -0.357  1.00  0.00           C  
HETATM   15  H1  UNL     1       4.807  -0.186   1.002  1.00  0.00           H  
HETATM   16  H2  UNL     1       3.046  -0.272   0.773  1.00  0.00           H  
HETATM   17  H3  UNL     1       3.883   1.341   1.017  1.00  0.00           H  
HETATM   18  H4  UNL     1       5.176   0.241  -1.198  1.00  0.00           H  
HETATM   19  H5  UNL     1       3.936   1.526  -1.253  1.00  0.00           H  
HETATM   20  H6  UNL     1       3.532  -1.506  -1.411  1.00  0.00           H  
HETATM   21  H7  UNL     1       3.517  -0.408  -2.804  1.00  0.00           H  
HETATM   22  H8  UNL     1      -0.890  -1.219  -1.108  1.00  0.00           H  
HETATM   23  H9  UNL     1      -0.435  -1.789   0.514  1.00  0.00           H  
HETATM   24  H10 UNL     1      -0.089   0.559   1.261  1.00  0.00           H  
HETATM   25  H11 UNL     1      -0.459   1.156  -0.374  1.00  0.00           H  
HETATM   26  H12 UNL     1      -1.872  -0.496   2.576  1.00  0.00           H  
HETATM   27  H13 UNL     1      -4.320  -0.614   3.009  1.00  0.00           H  
HETATM   28  H14 UNL     1      -5.917   0.044   1.293  1.00  0.00           H  
HETATM   29  H15 UNL     1      -5.060   0.831  -0.883  1.00  0.00           H  
HETATM   30  H16 UNL     1      -2.629   0.943  -1.306  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3   18   19
CONECT    3    4   20   21
CONECT    4    5    5    6
CONECT    6    7
CONECT    7    8   22   23
CONECT    8    9   24   25
CONECT    9   10   10   14
CONECT   10   11   26
CONECT   11   12   12   27
CONECT   12   13   28
CONECT   13   14   14   29
CONECT   14   30
END

HMDB0035014
     RDKit          3D
2-Phenylethyl butanoate
 30 30  0  0  0  0  0  0  0  0999 V2000
    3.9384    0.3478    0.5255 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1280    0.4829   -0.9628 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2456   -0.4844   -1.7221 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8142   -0.2906   -1.4683 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0980    0.5929   -2.0163 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1452   -1.1129   -0.5656 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2029   -1.0130   -0.2566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6185    0.3115    0.3227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0717    0.2371    0.5905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5615   -0.1986    1.7978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9325   -0.2674    2.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8439    0.1041    1.0817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3590    0.5398   -0.1258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0048    0.6015   -0.3569 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8072   -0.1865    1.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0462   -0.2725    0.7726 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8828    1.3409    1.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1759    0.2408   -1.1981 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9356    1.5255   -1.2532 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5320   -1.5062   -1.4113 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5167   -0.4076   -2.8040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8897   -1.2193   -1.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4353   -1.7890    0.5144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0886    0.5586    1.2609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4587    1.1558   -0.3736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8721   -0.4956    2.5755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3195   -0.6140    3.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9173    0.0442    1.2932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0602    0.8307   -0.8829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6295    0.9434   -1.3060 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  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  7 22  1  0
  7 23  1  0
  8 24  1  0
  8 25  1  0
 10 26  1  0
 11 27  1  0
 12 28  1  0
 13 29  1  0
 14 30  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Butanoic acid 2-phenylethyl ester	ChEBI
Phenethyl 2-methylpropanoate	ChEBI
Butanoate 2-phenylethyl ester	Generator
Phenethyl 2-methylpropanoic acid	Generator
2-Phenylethyl butanoic acid	Generator
2-Phenethyl butanoate	HMDB
2-Phenylethyl butyrate	HMDB
Benzylcarbinyl butyrate	HMDB
beta -Phenethyl N-butanoate	HMDB
beta -Phenylethyl butyrate	HMDB
beta -Phenylethyl N-butyrate	HMDB
beta-Phenethyl N-butanoate	HMDB
beta-Phenylethyl butyrate	HMDB
Butanoic acid, 2-phenylethyl ester	HMDB
Butyric acid, phenethyl ester	HMDB
FEMA 2861	HMDB
Phenethyl butanoate	HMDB
Phenethyl butyrate	HMDB
Phenylethyl butyrate	HMDB
Phenethyl butyric acid	Generator

Chemical Formula

C₁₂H₁₆O₂

Average Molecular Weight

192.2542

Monoisotopic Molecular Weight

192.115029756

IUPAC Name

2-phenylethyl butanoate

Traditional Name

2-phenylethyl butanoate

CAS Registry Number

103-52-6

SMILES

CCCC(=O)OCCC1=CC=CC=C1

InChI Identifier

InChI=1S/C12H16O2/c1-2-6-12(13)14-10-9-11-7-4-3-5-8-11/h3-5,7-8H,2,6,9-10H2,1H3

InChI Key

WFNDDSQUKATKNX-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

butyrate ester (CHEBI:87413 )

Ontology

Sweet

Disposition

Biological location

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0035014)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0035014)

Source

Endogenous

Endogenous (HMDB: HMDB0035014)

Animal

Animal (HMDB: HMDB0035014)

Exogenous

Food

Food (HMDB: HMDB0035014)

Process

Naturally occurring process

Biological process

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0035014)

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0035014)

Cellular process

Cell signaling (HMDB: HMDB0035014)

Biochemical process

Lipid transport (HMDB: HMDB0035014)

Role

Biological role

Energy storage (HMDB: HMDB0035014)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0035014)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	238.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Water Solubility	0 slightly	The Good Scents Company Information System
LogP	3.317 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.042 g/L	ALOGPS
logP	3.26	ALOGPS
logP	3.08	ChemAxon
logS	-3.7	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	56.01 m³·mol⁻¹	ChemAxon
Polarizability	22.05 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]+	143.469	31661259
DarkChem	[M-H]-	140.972	31661259
DeepCCS	[M+H]+	141.439	30932474
DeepCCS	[M-H]-	137.822	30932474
DeepCCS	[M-2H]-	175.123	30932474
DeepCCS	[M+Na]+	150.661	30932474
AllCCS	[M+H]+	143.9	32859911
AllCCS	[M+H-H2O]+	140.0	32859911
AllCCS	[M+NH4]+	147.6	32859911
AllCCS	[M+Na]+	148.7	32859911
AllCCS	[M-H]-	148.0	32859911
AllCCS	[M+Na-2H]-	148.8	32859911
AllCCS	[M+HCOO]-	149.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-Phenylethyl butanoate	CCCC(=O)OCCC1=CC=CC=C1	1983.7	Standard polar	33892256
2-Phenylethyl butanoate	CCCC(=O)OCCC1=CC=CC=C1	1403.8	Standard non polar	33892256
2-Phenylethyl butanoate	CCCC(=O)OCCC1=CC=CC=C1	1454.5	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 butanoate EI-B (Non-derivatized)	splash10-0udi-8900000000-8538af1bf42be4bf1d8e	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 2-Phenylethyl butanoate EI-B (Non-derivatized)	splash10-0udi-8900000000-8538af1bf42be4bf1d8e	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Phenylethyl butanoate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9200000000-2e1ffe65fd4235e446b5	2016-09-22	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Phenylethyl butanoate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Phenylethyl butanoate 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 butanoate 10V, Positive-QTOF	splash10-0006-3900000000-6103d9ddc65d3f198434	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Phenylethyl butanoate 20V, Positive-QTOF	splash10-0ab9-7900000000-200af571d4759ad547e3	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Phenylethyl butanoate 40V, Positive-QTOF	splash10-052f-9300000000-91efdfaf383742e76bcc	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Phenylethyl butanoate 10V, Negative-QTOF	splash10-00kf-7900000000-8a8d2ea27594489d0059	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Phenylethyl butanoate 20V, Negative-QTOF	splash10-00ku-9200000000-2b365a3978f69f8089b8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Phenylethyl butanoate 40V, Negative-QTOF	splash10-00kf-9000000000-329461482874652243ab	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Phenylethyl butanoate 10V, Positive-QTOF	splash10-0a4i-1900000000-5b8eaa12778dd98c9776	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Phenylethyl butanoate 20V, Positive-QTOF	splash10-0a4i-7900000000-c7d5537fb52c3496d30f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Phenylethyl butanoate 40V, Positive-QTOF	splash10-052f-9400000000-e2622b3b89a19ef86871	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Phenylethyl butanoate 10V, Negative-QTOF	splash10-000l-9400000000-7ac46caf6274f4f750c6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Phenylethyl butanoate 20V, Negative-QTOF	splash10-000f-9100000000-1a202e6d95f41d8b5508	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Phenylethyl butanoate 40V, Negative-QTOF	splash10-00kf-9000000000-ce9301ad157d3fc7859f	2021-09-22	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

FDB013619

KNApSAcK ID

Not Available

Chemspider ID

7375

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

7658

PDB ID

Not Available

ChEBI ID

87413

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1010081

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 butanoate (HMDB0035014)

MOL for HMDB0035014 (2-Phenylethyl butanoate)

3D MOL for HMDB0035014 (2-Phenylethyl butanoate)

3D SDF for HMDB0035014 (2-Phenylethyl butanoate)

3D-SDF for HMDB0035014 (2-Phenylethyl butanoate)

PDB for HMDB0035014 (2-Phenylethyl butanoate)

3D PDB for HMDB0035014 (2-Phenylethyl butanoate)

SMILES for HMDB0035014 (2-Phenylethyl butanoate)

INCHI for HMDB0035014 (2-Phenylethyl butanoate)

Structure for HMDB0035014 (2-Phenylethyl butanoate)

3D Structure for HMDB0035014 (2-Phenylethyl butanoate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra