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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:58:29 UTC

Update Date

2023-02-21 17:25:59 UTC

HMDB ID

HMDB0037716

Secondary Accession Numbers

HMDB37716

Metabolite Identification

Common Name

1-Phenylethyl isobutyrate

Description

1-Phenylethyl isobutyrate belongs to the class of organic compounds known as benzyloxycarbonyls. These are organic compounds containing a carbonyl group substituted with a benzyloxyl group. 1-Phenylethyl isobutyrate is a fruity, green, and jasmin tasting compound. Based on a literature review very few articles have been published on 1-Phenylethyl isobutyrate.

Structure

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

HMDB0037716
     RDKit          3D
1-Phenylethyl isobutyrate
 30 30  0  0  0  0  0  0  0  0999 V2000
   -4.1551    0.1309   -0.5187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9521   -0.1314    0.3686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6704    1.1783    1.0994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7639   -0.4792   -0.4606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8506   -0.5220   -1.7120 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5637   -0.7554    0.1453 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6135   -1.0946   -0.5730 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0390   -2.5261   -0.2348 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7280   -0.1549   -0.2858 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4939    0.3353   -1.3443 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5323    1.2093   -1.0886 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8509    1.6253    0.1812 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0953    1.1424    1.2301 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0547    0.2659    0.9695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7828    0.6954   -1.3982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6561   -0.8235   -0.8123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8362    0.7891    0.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2092   -0.9139    1.0849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1920    1.1366    2.0603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5805    1.2185    1.3052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9555    2.0512    0.4768 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4098   -1.0991   -1.6637 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8868   -2.7385    0.8269 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1136   -2.5916   -0.5426 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4959   -3.2239   -0.9023 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2700    0.0291   -2.3481 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1362    1.5983   -1.9032 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6812    2.3224    0.3702 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3193    1.4495    2.2413 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4476   -0.1235    1.8013 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
  7  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
  8 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

HMDB0037716
     RDKit          3D
1-Phenylethyl isobutyrate
 30 30  0  0  0  0  0  0  0  0999 V2000
   -4.1551    0.1309   -0.5187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9521   -0.1314    0.3686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6704    1.1783    1.0994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7639   -0.4792   -0.4606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8506   -0.5220   -1.7120 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5637   -0.7554    0.1453 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6135   -1.0946   -0.5730 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0390   -2.5261   -0.2348 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7280   -0.1549   -0.2858 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4939    0.3353   -1.3443 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5323    1.2093   -1.0886 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8509    1.6253    0.1812 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0953    1.1424    1.2301 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0547    0.2659    0.9695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7828    0.6954   -1.3982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6561   -0.8235   -0.8123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8362    0.7891    0.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2092   -0.9139    1.0849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1920    1.1366    2.0603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5805    1.2185    1.3052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9555    2.0512    0.4768 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4098   -1.0991   -1.6637 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8868   -2.7385    0.8269 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1136   -2.5916   -0.5426 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4959   -3.2239   -0.9023 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2700    0.0291   -2.3481 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1362    1.5983   -1.9032 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6812    2.3224    0.3702 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3193    1.4495    2.2413 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4476   -0.1235    1.8013 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
  7  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
  8 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       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.003   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.003   3.850   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       5.335   6.160   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
CONECT    1    9                                                            
CONECT    2    9                                                            
CONECT    3   10                                                            
CONECT    4    5    6                                                       
CONECT    5    4    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5   11                                                       
CONECT    8    6   11                                                       
CONECT    9    1    2   12                                                  
CONECT   10    3   11   14                                                  
CONECT   11    7    8   10                                                  
CONECT   12    9   13   14                                                  
CONECT   13   12                                                            
CONECT   14   10   12                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END

COMPND    HMDB0037716
HETATM    1  C1  UNL     1      -4.155   0.131  -0.519  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.952  -0.131   0.369  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.670   1.178   1.099  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.764  -0.479  -0.461  1.00  0.00           C  
HETATM    5  O1  UNL     1      -1.851  -0.522  -1.712  1.00  0.00           O  
HETATM    6  O2  UNL     1      -0.564  -0.755   0.145  1.00  0.00           O  
HETATM    7  C5  UNL     1       0.614  -1.095  -0.573  1.00  0.00           C  
HETATM    8  C6  UNL     1       1.039  -2.526  -0.235  1.00  0.00           C  
HETATM    9  C7  UNL     1       1.728  -0.155  -0.286  1.00  0.00           C  
HETATM   10  C8  UNL     1       2.494   0.335  -1.344  1.00  0.00           C  
HETATM   11  C9  UNL     1       3.532   1.209  -1.089  1.00  0.00           C  
HETATM   12  C10 UNL     1       3.851   1.625   0.181  1.00  0.00           C  
HETATM   13  C11 UNL     1       3.095   1.142   1.230  1.00  0.00           C  
HETATM   14  C12 UNL     1       2.055   0.266   0.969  1.00  0.00           C  
HETATM   15  H1  UNL     1      -3.783   0.695  -1.398  1.00  0.00           H  
HETATM   16  H2  UNL     1      -4.656  -0.824  -0.812  1.00  0.00           H  
HETATM   17  H3  UNL     1      -4.836   0.789   0.029  1.00  0.00           H  
HETATM   18  H4  UNL     1      -3.209  -0.914   1.085  1.00  0.00           H  
HETATM   19  H5  UNL     1      -3.192   1.137   2.060  1.00  0.00           H  
HETATM   20  H6  UNL     1      -1.581   1.219   1.305  1.00  0.00           H  
HETATM   21  H7  UNL     1      -2.955   2.051   0.477  1.00  0.00           H  
HETATM   22  H8  UNL     1       0.410  -1.099  -1.664  1.00  0.00           H  
HETATM   23  H9  UNL     1       0.887  -2.738   0.827  1.00  0.00           H  
HETATM   24  H10 UNL     1       2.114  -2.592  -0.543  1.00  0.00           H  
HETATM   25  H11 UNL     1       0.496  -3.224  -0.902  1.00  0.00           H  
HETATM   26  H12 UNL     1       2.270   0.029  -2.348  1.00  0.00           H  
HETATM   27  H13 UNL     1       4.136   1.598  -1.903  1.00  0.00           H  
HETATM   28  H14 UNL     1       4.681   2.322   0.370  1.00  0.00           H  
HETATM   29  H15 UNL     1       3.319   1.450   2.241  1.00  0.00           H  
HETATM   30  H16 UNL     1       1.448  -0.124   1.801  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    9   22
CONECT    8   23   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

HMDB0037716
     RDKit          3D
1-Phenylethyl isobutyrate
 30 30  0  0  0  0  0  0  0  0999 V2000
   -4.1551    0.1309   -0.5187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9521   -0.1314    0.3686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6704    1.1783    1.0994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7639   -0.4792   -0.4606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8506   -0.5220   -1.7120 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5637   -0.7554    0.1453 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6135   -1.0946   -0.5730 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0390   -2.5261   -0.2348 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7280   -0.1549   -0.2858 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4939    0.3353   -1.3443 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5323    1.2093   -1.0886 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8509    1.6253    0.1812 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0953    1.1424    1.2301 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0547    0.2659    0.9695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7828    0.6954   -1.3982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6561   -0.8235   -0.8123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8362    0.7891    0.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2092   -0.9139    1.0849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1920    1.1366    2.0603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5805    1.2185    1.3052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9555    2.0512    0.4768 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4098   -1.0991   -1.6637 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8868   -2.7385    0.8269 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1136   -2.5916   -0.5426 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4959   -3.2239   -0.9023 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2700    0.0291   -2.3481 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1362    1.5983   -1.9032 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6812    2.3224    0.3702 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3193    1.4495    2.2413 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4476   -0.1235    1.8013 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
  7  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
  8 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
1-Phenylethyl isobutyric acid	Generator
a-Methylbenzyl isobutyrate	HMDB
FEMA 2687	HMDB
1-Phenylethyl 2-methylpropanoic acid	Generator
alpha-Methylbenzyl isobutyrate	MeSH

Chemical Formula

C₁₂H₁₆O₂

Average Molecular Weight

192.2542

Monoisotopic Molecular Weight

192.115029756

IUPAC Name

1-phenylethyl 2-methylpropanoate

Traditional Name

1-phenylethyl 2-methylpropanoate

CAS Registry Number

7775-39-5

SMILES

CC(C)C(=O)OC(C)C1=CC=CC=C1

InChI Identifier

InChI=1S/C12H16O2/c1-9(2)12(13)14-10(3)11-7-5-4-6-8-11/h4-10H,1-3H3

InChI Key

JZCCYSDOUYQZMW-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzyloxycarbonyls. These are organic compounds containing a carbonyl group substituted with a benzyloxyl group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzyloxycarbonyls

Direct Parent

Benzyloxycarbonyls

Alternative Parents

Substituents

Benzyloxycarbonyl
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

Membrane (HMDB: HMDB0037716)
Cell membrane (HMDB: HMDB0037716)

Source

Exogenous

Exogenous (HMDB: HMDB0037716)

Food

Food (HMDB: HMDB0037716)

Process

Not Available

Role

Industrial application

Food and nutrition

Food additive

Flavoring agent

Flavoring Agent (HMDB: HMDB0037716)

Biological role

Nutrient (HMDB: HMDB0037716)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.11 g/L	ALOGPS
logP	3.5	ALOGPS
logP	3.31	ChemAxon
logS	-3.2	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	4	ChemAxon
Refractivity	55.65 m³·mol⁻¹	ChemAxon
Polarizability	21.55 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]+	144.002	31661259
DarkChem	[M-H]-	142.183	31661259
DeepCCS	[M+H]+	144.812	30932474
DeepCCS	[M-H]-	142.454	30932474
DeepCCS	[M-2H]-	177.321	30932474
DeepCCS	[M+Na]+	152.368	30932474
AllCCS	[M+H]+	143.2	32859911
AllCCS	[M+H-H2O]+	139.2	32859911
AllCCS	[M+NH4]+	147.0	32859911
AllCCS	[M+Na]+	148.1	32859911
AllCCS	[M-H]-	146.4	32859911
AllCCS	[M+Na-2H]-	147.2	32859911
AllCCS	[M+HCOO]-	148.1	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.	7.78 minutes	32390414
Predicted by Siyang on May 30, 2022	17.285 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.08 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	28.1 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2603.2 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	601.3 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	217.4 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	351.5 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	179.1 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	701.6 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	818.1 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	109.0 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1379.3 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	555.6 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	1563.9 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	443.7 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	456.8 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	447.3 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	467.3 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	9.1 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1-Phenylethyl isobutyrate	CC(C)C(=O)OC(C)C1=CC=CC=C1	1799.2	Standard polar	33892256
1-Phenylethyl isobutyrate	CC(C)C(=O)OC(C)C1=CC=CC=C1	1321.3	Standard non polar	33892256
1-Phenylethyl isobutyrate	CC(C)C(=O)OC(C)C1=CC=CC=C1	1330.1	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - 1-Phenylethyl isobutyrate EI-B (Non-derivatized)	splash10-0a4i-5900000000-5b2900d4351c60efb106	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 1-Phenylethyl isobutyrate EI-B (Non-derivatized)	splash10-0a4i-5900000000-5b2900d4351c60efb106	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Phenylethyl isobutyrate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-6900000000-98f5c5819b9663eeb49b	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Phenylethyl isobutyrate 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 - 1-Phenylethyl isobutyrate 10V, Positive-QTOF	splash10-0006-3900000000-c3dfb13b640c72406d7e	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Phenylethyl isobutyrate 20V, Positive-QTOF	splash10-0abc-8900000000-f09c9630455f54edefd2	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Phenylethyl isobutyrate 40V, Positive-QTOF	splash10-0abc-9200000000-53d744b5b79ba38ba317	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Phenylethyl isobutyrate 10V, Negative-QTOF	splash10-0006-0900000000-82bdd5b9fb06454e409a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Phenylethyl isobutyrate 20V, Negative-QTOF	splash10-0006-5900000000-1469656d983f2fb912c3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Phenylethyl isobutyrate 40V, Negative-QTOF	splash10-004i-9300000000-f10a3365095f7005d611	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Phenylethyl isobutyrate 10V, Positive-QTOF	splash10-0a4i-0900000000-46e037f071e171d0c379	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Phenylethyl isobutyrate 20V, Positive-QTOF	splash10-0a4l-9700000000-73ba8fb30a7482eaf47f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Phenylethyl isobutyrate 40V, Positive-QTOF	splash10-0a4i-6900000000-4a8b10ddd803f5a81c4a	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Phenylethyl isobutyrate 10V, Negative-QTOF	splash10-000i-9000000000-4b3590a18d40d4d58a01	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Phenylethyl isobutyrate 20V, Negative-QTOF	splash10-0kii-9500000000-260429d3e3089ce3e9e4	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Phenylethyl isobutyrate 40V, Negative-QTOF	splash10-00di-9000000000-acf47b36e80aee58da8b	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

FDB016845

KNApSAcK ID

Not Available

Chemspider ID

494873

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

569214

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

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 1-Phenylethyl isobutyrate (HMDB0037716)

MOL for HMDB0037716 (1-Phenylethyl isobutyrate)

3D MOL for HMDB0037716 (1-Phenylethyl isobutyrate)

3D SDF for HMDB0037716 (1-Phenylethyl isobutyrate)

3D-SDF for HMDB0037716 (1-Phenylethyl isobutyrate)

PDB for HMDB0037716 (1-Phenylethyl isobutyrate)

3D PDB for HMDB0037716 (1-Phenylethyl isobutyrate)

SMILES for HMDB0037716 (1-Phenylethyl isobutyrate)

INCHI for HMDB0037716 (1-Phenylethyl isobutyrate)

Structure for HMDB0037716 (1-Phenylethyl isobutyrate)

3D Structure for HMDB0037716 (1-Phenylethyl isobutyrate)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra