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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 19:57:18 UTC

Update Date

2023-02-21 17:24:33 UTC

HMDB ID

HMDB0035015

Secondary Accession Numbers

HMDB35015

Metabolite Identification

Common Name

2-Phenylethyl 2-methylpropanoate

Description

2-Phenylethyl 2-methylpropanoate, also known as b-phenylethyl isobutyric acid or benzylcarbinol isobutyrate, belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. 2-Phenylethyl 2-methylpropanoate is a floral, fruity, and pastry tasting compound. 2-Phenylethyl 2-methylpropanoate has been detected, but not quantified in, several different foods, such as alcoholic beverages, beverages, fruits, and herbs and spices. This could make 2-phenylethyl 2-methylpropanoate a potential biomarker for the consumption of these foods. 2-Phenylethyl 2-methylpropanoate is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a small amount of articles have been published on 2-Phenylethyl 2-methylpropanoate.

Structure

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

HMDB0035015
     RDKit          3D
2-Phenylethyl 2-methylpropanoate
 30 30  0  0  0  0  0  0  0  0999 V2000
   -4.1930    1.0819    0.7827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5199    0.2505   -0.2861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1700   -1.0908   -0.4613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0819    0.0597   -0.0270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6438   -1.1031    0.1181 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1518    1.0808    0.0721 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1878    0.8706    0.3150 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9343    0.0527   -0.6747 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3487   -0.0810   -0.2785 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7209   -1.1392    0.5247 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0293   -1.3301    0.9372 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0094   -0.4469    0.5451 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6537    0.6128   -0.2556 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3448    0.7907   -0.6593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5590    1.8969    1.1276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5028    0.3762    1.5837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1251    1.4947    0.3142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6124    0.7814   -1.2603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2235   -0.9376   -0.7211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0276   -1.6469    0.5005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6015   -1.6338   -1.2426 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2781    0.3512    1.3134 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6890    1.8556    0.4595 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9324    0.5615   -1.6685 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5193   -0.9735   -0.7367 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9980   -1.8618    0.8625 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3006   -2.1744    1.5725 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0104   -0.6321    0.8875 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4243    1.3126   -0.5675 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0315    1.6215   -1.2944 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  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
  3 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

HMDB0035015
     RDKit          3D
2-Phenylethyl 2-methylpropanoate
 30 30  0  0  0  0  0  0  0  0999 V2000
   -4.1930    1.0819    0.7827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5199    0.2505   -0.2861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1700   -1.0908   -0.4613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0819    0.0597   -0.0270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6438   -1.1031    0.1181 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1518    1.0808    0.0721 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1878    0.8706    0.3150 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9343    0.0527   -0.6747 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3487   -0.0810   -0.2785 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7209   -1.1392    0.5247 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0293   -1.3301    0.9372 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0094   -0.4469    0.5451 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6537    0.6128   -0.2556 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3448    0.7907   -0.6593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5590    1.8969    1.1276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5028    0.3762    1.5837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1251    1.4947    0.3142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6124    0.7814   -1.2603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2235   -0.9376   -0.7211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0276   -1.6469    0.5005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6015   -1.6338   -1.2426 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2781    0.3512    1.3134 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6890    1.8556    0.4595 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9324    0.5615   -1.6685 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5193   -0.9735   -0.7367 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9980   -1.8618    0.8625 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3006   -2.1744    1.5725 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0104   -0.6321    0.8875 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4243    1.3126   -0.5675 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0315    1.6215   -1.2944 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  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
  3 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      10.669   3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.336   0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334   5.390   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335   3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667   3.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.002   3.080   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       6.668   2.310   0.000  0.00  0.00           O+0
CONECT    1   10                                                            
CONECT    2   10                                                            
CONECT    3    4    5                                                       
CONECT    4    3    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4   11                                                       
CONECT    7    5   11                                                       
CONECT    8    9   11                                                       
CONECT    9    8   14                                                       
CONECT   10    1    2   12                                                  
CONECT   11    6    7    8                                                  
CONECT   12   10   13   14                                                  
CONECT   13   12                                                            
CONECT   14    9   12                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END

COMPND    HMDB0035015
HETATM    1  C1  UNL     1      -4.193   1.082   0.783  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.520   0.251  -0.286  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.170  -1.091  -0.461  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.082   0.060  -0.027  1.00  0.00           C  
HETATM    5  O1  UNL     1      -1.644  -1.103   0.118  1.00  0.00           O  
HETATM    6  O2  UNL     1      -1.152   1.081   0.072  1.00  0.00           O  
HETATM    7  C5  UNL     1       0.188   0.871   0.315  1.00  0.00           C  
HETATM    8  C6  UNL     1       0.934   0.053  -0.675  1.00  0.00           C  
HETATM    9  C7  UNL     1       2.349  -0.081  -0.279  1.00  0.00           C  
HETATM   10  C8  UNL     1       2.721  -1.139   0.525  1.00  0.00           C  
HETATM   11  C9  UNL     1       4.029  -1.330   0.937  1.00  0.00           C  
HETATM   12  C10 UNL     1       5.009  -0.447   0.545  1.00  0.00           C  
HETATM   13  C11 UNL     1       4.654   0.613  -0.256  1.00  0.00           C  
HETATM   14  C12 UNL     1       3.345   0.791  -0.659  1.00  0.00           C  
HETATM   15  H1  UNL     1      -3.559   1.897   1.128  1.00  0.00           H  
HETATM   16  H2  UNL     1      -4.503   0.376   1.584  1.00  0.00           H  
HETATM   17  H3  UNL     1      -5.125   1.495   0.314  1.00  0.00           H  
HETATM   18  H4  UNL     1      -3.612   0.781  -1.260  1.00  0.00           H  
HETATM   19  H5  UNL     1      -5.224  -0.938  -0.721  1.00  0.00           H  
HETATM   20  H6  UNL     1      -4.028  -1.647   0.501  1.00  0.00           H  
HETATM   21  H7  UNL     1      -3.602  -1.634  -1.243  1.00  0.00           H  
HETATM   22  H8  UNL     1       0.278   0.351   1.313  1.00  0.00           H  
HETATM   23  H9  UNL     1       0.689   1.856   0.459  1.00  0.00           H  
HETATM   24  H10 UNL     1       0.932   0.562  -1.669  1.00  0.00           H  
HETATM   25  H11 UNL     1       0.519  -0.974  -0.737  1.00  0.00           H  
HETATM   26  H12 UNL     1       1.998  -1.862   0.862  1.00  0.00           H  
HETATM   27  H13 UNL     1       4.301  -2.174   1.573  1.00  0.00           H  
HETATM   28  H14 UNL     1       6.010  -0.632   0.887  1.00  0.00           H  
HETATM   29  H15 UNL     1       5.424   1.313  -0.568  1.00  0.00           H  
HETATM   30  H16 UNL     1       3.032   1.621  -1.294  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3    4   18
CONECT    3   19   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

HMDB0035015
     RDKit          3D
2-Phenylethyl 2-methylpropanoate
 30 30  0  0  0  0  0  0  0  0999 V2000
   -4.1930    1.0819    0.7827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5199    0.2505   -0.2861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1700   -1.0908   -0.4613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0819    0.0597   -0.0270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6438   -1.1031    0.1181 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1518    1.0808    0.0721 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1878    0.8706    0.3150 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9343    0.0527   -0.6747 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3487   -0.0810   -0.2785 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7209   -1.1392    0.5247 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0293   -1.3301    0.9372 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0094   -0.4469    0.5451 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6537    0.6128   -0.2556 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3448    0.7907   -0.6593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5590    1.8969    1.1276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5028    0.3762    1.5837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1251    1.4947    0.3142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6124    0.7814   -1.2603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2235   -0.9376   -0.7211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0276   -1.6469    0.5005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6015   -1.6338   -1.2426 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2781    0.3512    1.3134 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6890    1.8556    0.4595 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9324    0.5615   -1.6685 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5193   -0.9735   -0.7367 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9980   -1.8618    0.8625 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3006   -2.1744    1.5725 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0104   -0.6321    0.8875 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4243    1.3126   -0.5675 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0315    1.6215   -1.2944 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  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
  3 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
Benzylcarbinol isobutyrate	ChEBI
beta-Phenylethyl isobutyrate	ChEBI
Benzylcarbinol isobutyric acid	Generator
b-Phenylethyl isobutyrate	Generator
b-Phenylethyl isobutyric acid	Generator
beta-Phenylethyl isobutyric acid	Generator
Β-phenylethyl isobutyrate	Generator
Β-phenylethyl isobutyric acid	Generator
2-Phenylethyl 2-methylpropanoic acid	Generator
2-Phenylethyl 2-methylpropionate	HMDB
2-Phenylethyl isobutanoate	HMDB
2-Phenylethyl isobutyrate	HMDB
Benzylcarbinyl 2-methylpropanoate	HMDB
Benzylcarbinyl isobutyrate	HMDB
beta -Phenylethyl isobutyrate	HMDB
FEMA 2862	HMDB
Phenethyl 2-methylpropanoate	HMDB
Phenethyl 2-methylpropionate	HMDB
Phenylethyl 2-methylpropanoate	HMDB
Phenylethyl isobutyrate	HMDB
Phenethyl isobutyric acid	Generator

Chemical Formula

C₁₂H₁₆O₂

Average Molecular Weight

192.2542

Monoisotopic Molecular Weight

192.115029756

IUPAC Name

2-phenylethyl 2-methylpropanoate

Traditional Name

2-phenylethyl 2-methylpropanoate

CAS Registry Number

103-48-0

SMILES

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

InChI Identifier

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

InChI Key

JDQVBGQWADMTAM-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Not Available

Direct Parent

Benzene and substituted derivatives

Alternative Parents

Substituents

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

carboxylic ester (CHEBI:87409 )

Ontology

Cellular substructure

Membrane (HMDB: HMDB0035015)
Cell membrane (HMDB: HMDB0035015)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0035015)

Source

Exogenous

Exogenous (HMDB: HMDB0035015)

Food

Food (HMDB: HMDB0035015)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Fruit

Fruits (FooDB: FOOD00871)

Beverage

Alcoholic beverage

Alcoholic beverages (FooDB: FOOD00854)

Beverages (FooDB: FOOD00870)

Endogenous

Plant

Plant (HMDB: HMDB0035015)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0035015)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	230.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Water Solubility	51.02 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	3.161 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.058 g/L	ALOGPS
logP	3.32	ALOGPS
logP	3.18	ChemAxon
logS	-3.5	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	5	ChemAxon
Refractivity	55.98 m³·mol⁻¹	ChemAxon
Polarizability	22.11 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]+	145.286	31661259
DarkChem	[M-H]-	141.488	31661259
DeepCCS	[M+H]+	142.782	30932474
DeepCCS	[M-H]-	140.123	30932474
DeepCCS	[M-2H]-	176.081	30932474
DeepCCS	[M+Na]+	151.619	30932474
AllCCS	[M+H]+	142.3	32859911
AllCCS	[M+H-H2O]+	138.2	32859911
AllCCS	[M+NH4]+	146.0	32859911
AllCCS	[M+Na]+	147.1	32859911
AllCCS	[M-H]-	146.7	32859911
AllCCS	[M+Na-2H]-	147.4	32859911
AllCCS	[M+HCOO]-	148.3	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	7.77 minutes	32390414
Predicted by Siyang on May 30, 2022	16.2714 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.46 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	25.4 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2377.2 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	550.5 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	202.6 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	313.3 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	228.8 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	694.4 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	786.1 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	102.5 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1384.9 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	572.5 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1522.8 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	411.0 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	461.8 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	433.1 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	450.1 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	11.2 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-Phenylethyl 2-methylpropanoate	CC(C)C(=O)OCCC1=CC=CC=C1	1956.1	Standard polar	33892256
2-Phenylethyl 2-methylpropanoate	CC(C)C(=O)OCCC1=CC=CC=C1	1368.1	Standard non polar	33892256
2-Phenylethyl 2-methylpropanoate	CC(C)C(=O)OCCC1=CC=CC=C1	1410.9	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-methylpropanoate EI-B (Non-derivatized)	splash10-0udi-8900000000-03330b63424030d17f57	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 2-Phenylethyl 2-methylpropanoate EI-B (Non-derivatized)	splash10-0udi-8900000000-03330b63424030d17f57	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Phenylethyl 2-methylpropanoate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9200000000-3958c848ca8a5c028e96	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Phenylethyl 2-methylpropanoate 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-methylpropanoate 10V, Positive-QTOF	splash10-0006-3900000000-acc8b5ba9ab79523d92c	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Phenylethyl 2-methylpropanoate 20V, Positive-QTOF	splash10-0abc-7900000000-f38c5d494c22d4193be4	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Phenylethyl 2-methylpropanoate 40V, Positive-QTOF	splash10-0596-9200000000-800819fa0672376dca4b	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Phenylethyl 2-methylpropanoate 10V, Negative-QTOF	splash10-0006-3900000000-1fc10b6f2d5b6e1b00c5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Phenylethyl 2-methylpropanoate 20V, Negative-QTOF	splash10-000i-9300000000-383022b5ed8e1509c990	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Phenylethyl 2-methylpropanoate 40V, Negative-QTOF	splash10-000i-9000000000-d162245dca74b6749cdc	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Phenylethyl 2-methylpropanoate 10V, Positive-QTOF	splash10-0a4i-2900000000-11a1cdd14d4a0b7e7ed7	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Phenylethyl 2-methylpropanoate 20V, Positive-QTOF	splash10-0a4l-9700000000-b1b90e662a7aa5c25b71	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Phenylethyl 2-methylpropanoate 40V, Positive-QTOF	splash10-0a4l-9700000000-2222b573e282781c63a6	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Phenylethyl 2-methylpropanoate 10V, Negative-QTOF	splash10-000i-9100000000-1252e49b29f595e81026	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Phenylethyl 2-methylpropanoate 20V, Negative-QTOF	splash10-0079-9000000000-41523e260f98ae53101d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Phenylethyl 2-methylpropanoate 40V, Negative-QTOF	splash10-00dl-9000000000-958129936ecc9303f95a	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

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

FDB013620

KNApSAcK ID

C00056360

Chemspider ID

7372

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

7655

PDB ID

Not Available

ChEBI ID

87409

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1010072

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for 2-Phenylethyl 2-methylpropanoate (HMDB0035015)

MOL for HMDB0035015 (2-Phenylethyl 2-methylpropanoate)

3D MOL for HMDB0035015 (2-Phenylethyl 2-methylpropanoate)

3D SDF for HMDB0035015 (2-Phenylethyl 2-methylpropanoate)

3D-SDF for HMDB0035015 (2-Phenylethyl 2-methylpropanoate)

PDB for HMDB0035015 (2-Phenylethyl 2-methylpropanoate)

3D PDB for HMDB0035015 (2-Phenylethyl 2-methylpropanoate)

SMILES for HMDB0035015 (2-Phenylethyl 2-methylpropanoate)

INCHI for HMDB0035015 (2-Phenylethyl 2-methylpropanoate)

Structure for HMDB0035015 (2-Phenylethyl 2-methylpropanoate)

3D Structure for HMDB0035015 (2-Phenylethyl 2-methylpropanoate)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra