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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:58:12 UTC

Update Date

2023-02-21 17:28:14 UTC

HMDB ID

HMDB0040427

Secondary Accession Numbers

HMDB40427

Metabolite Identification

Common Name

Butyl phenylacetate

Description

Butyl phenylacetate 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. Butyl phenylacetate is a chocolate, honey, and rose tasting compound. Butyl phenylacetate has been detected, but not quantified in, fruits. This could make butyl phenylacetate a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Butyl phenylacetate.

Structure

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

HMDB0040427
     RDKit          3D
Butyl phenylacetate
 30 30  0  0  0  0  0  0  0  0999 V2000
   -4.3946   -1.3326   -0.0539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2166   -0.0085    0.5979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8592    0.5951    0.5250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7590   -0.2200    1.1681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5557    0.4866    1.0428 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0794    0.7536   -0.1336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4269    0.3186   -1.2265 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3670    1.5480   -0.1754 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5513    0.6992   -0.3745 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2346    0.2794    0.7457 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3488   -0.5105    0.6140 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7520   -0.8643   -0.6644 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0766   -0.4510   -1.7873 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9558    0.3460   -1.6480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0618   -1.2846   -0.9718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9400   -1.9835    0.6809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4867   -1.8401   -0.3992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5407    0.0119    1.6594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9106    0.7269    0.0848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9181    1.5588    1.1152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5395    0.8725   -0.4912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6224   -1.1949    0.6523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9942   -0.4849    2.2220 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2256    2.2522   -1.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4707    2.1863    0.7130 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8748    0.5891    1.7151 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8803   -0.8462    1.4935 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6226   -1.4853   -0.7325 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3882   -0.7184   -2.7957 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3983    0.7003   -2.5284 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  1  0
  5  6  1  0
  6  7  2  0
  6  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
  4 22  1  0
  4 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

HMDB0040427
     RDKit          3D
Butyl phenylacetate
 30 30  0  0  0  0  0  0  0  0999 V2000
   -4.3946   -1.3326   -0.0539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2166   -0.0085    0.5979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8592    0.5951    0.5250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7590   -0.2200    1.1681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5557    0.4866    1.0428 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0794    0.7536   -0.1336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4269    0.3186   -1.2265 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3670    1.5480   -0.1754 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5513    0.6992   -0.3745 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2346    0.2794    0.7457 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3488   -0.5105    0.6140 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7520   -0.8643   -0.6644 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0766   -0.4510   -1.7873 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9558    0.3460   -1.6480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0618   -1.2846   -0.9718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9400   -1.9835    0.6809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4867   -1.8401   -0.3992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5407    0.0119    1.6594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9106    0.7269    0.0848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9181    1.5588    1.1152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5395    0.8725   -0.4912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6224   -1.1949    0.6523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9942   -0.4849    2.2220 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2256    2.2522   -1.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4707    2.1863    0.7130 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8748    0.5891    1.7151 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8803   -0.8462    1.4935 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6226   -1.4853   -0.7325 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3882   -0.7184   -2.7957 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3983    0.7003   -2.5284 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  1  0
  5  6  1  0
  6  7  2  0
  6  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
  4 22  1  0
  4 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       6.668   6.930   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       8.002   6.160   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.003   6.930   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      10.669   6.160   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      10.669   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    3                                                       
CONECT    3    2    9                                                       
CONECT    4    5    6                                                       
CONECT    5    4    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5   11                                                       
CONECT    8    6   11                                                       
CONECT    9    3   14                                                       
CONECT   10   11   12                                                       
CONECT   11    7    8   10                                                  
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    HMDB0040427
HETATM    1  C1  UNL     1      -4.395  -1.333  -0.054  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.217  -0.009   0.598  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.859   0.595   0.525  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.759  -0.220   1.168  1.00  0.00           C  
HETATM    5  O1  UNL     1      -0.556   0.487   1.043  1.00  0.00           O  
HETATM    6  C5  UNL     1       0.079   0.754  -0.134  1.00  0.00           C  
HETATM    7  O2  UNL     1      -0.427   0.319  -1.227  1.00  0.00           O  
HETATM    8  C6  UNL     1       1.367   1.548  -0.175  1.00  0.00           C  
HETATM    9  C7  UNL     1       2.551   0.699  -0.374  1.00  0.00           C  
HETATM   10  C8  UNL     1       3.235   0.279   0.746  1.00  0.00           C  
HETATM   11  C9  UNL     1       4.349  -0.510   0.614  1.00  0.00           C  
HETATM   12  C10 UNL     1       4.752  -0.864  -0.664  1.00  0.00           C  
HETATM   13  C11 UNL     1       4.077  -0.451  -1.787  1.00  0.00           C  
HETATM   14  C12 UNL     1       2.956   0.346  -1.648  1.00  0.00           C  
HETATM   15  H1  UNL     1      -5.062  -1.285  -0.972  1.00  0.00           H  
HETATM   16  H2  UNL     1      -4.940  -1.983   0.681  1.00  0.00           H  
HETATM   17  H3  UNL     1      -3.487  -1.840  -0.399  1.00  0.00           H  
HETATM   18  H4  UNL     1      -4.541   0.012   1.659  1.00  0.00           H  
HETATM   19  H5  UNL     1      -4.911   0.727   0.085  1.00  0.00           H  
HETATM   20  H6  UNL     1      -2.918   1.559   1.115  1.00  0.00           H  
HETATM   21  H7  UNL     1      -2.539   0.873  -0.491  1.00  0.00           H  
HETATM   22  H8  UNL     1      -1.622  -1.195   0.652  1.00  0.00           H  
HETATM   23  H9  UNL     1      -1.994  -0.485   2.222  1.00  0.00           H  
HETATM   24  H10 UNL     1       1.226   2.252  -1.047  1.00  0.00           H  
HETATM   25  H11 UNL     1       1.471   2.186   0.713  1.00  0.00           H  
HETATM   26  H12 UNL     1       2.875   0.589   1.715  1.00  0.00           H  
HETATM   27  H13 UNL     1       4.880  -0.846   1.493  1.00  0.00           H  
HETATM   28  H14 UNL     1       5.623  -1.485  -0.733  1.00  0.00           H  
HETATM   29  H15 UNL     1       4.388  -0.718  -2.796  1.00  0.00           H  
HETATM   30  H16 UNL     1       2.398   0.700  -2.528  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3   18   19
CONECT    3    4   20   21
CONECT    4    5   22   23
CONECT    5    6
CONECT    6    7    7    8
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

HMDB0040427
     RDKit          3D
Butyl phenylacetate
 30 30  0  0  0  0  0  0  0  0999 V2000
   -4.3946   -1.3326   -0.0539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2166   -0.0085    0.5979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8592    0.5951    0.5250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7590   -0.2200    1.1681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5557    0.4866    1.0428 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0794    0.7536   -0.1336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4269    0.3186   -1.2265 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3670    1.5480   -0.1754 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5513    0.6992   -0.3745 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2346    0.2794    0.7457 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3488   -0.5105    0.6140 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7520   -0.8643   -0.6644 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0766   -0.4510   -1.7873 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9558    0.3460   -1.6480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0618   -1.2846   -0.9718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9400   -1.9835    0.6809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4867   -1.8401   -0.3992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5407    0.0119    1.6594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9106    0.7269    0.0848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9181    1.5588    1.1152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5395    0.8725   -0.4912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6224   -1.1949    0.6523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9942   -0.4849    2.2220 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2256    2.2522   -1.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4707    2.1863    0.7130 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8748    0.5891    1.7151 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8803   -0.8462    1.4935 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6226   -1.4853   -0.7325 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3882   -0.7184   -2.7957 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3983    0.7003   -2.5284 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  1  0
  5  6  1  0
  6  7  2  0
  6  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
  4 22  1  0
  4 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
Butyl phenylacetic acid	Generator
Acetic acid, phenyl-, butyl ester	HMDB
Benzeneacetic acid, butyl ester	HMDB
Butyl alpha-toluate	HMDB
Butyl benzene acetate	HMDB
Butyl benzeneacetate	HMDB
Butyl phenyl acetate	HMDB
Butyl phenylethanoate	HMDB
FEMA 2209	HMDB
N-Butyl phenylacetate	HMDB
Phenylacetic acid butyl ester	HMDB
Phenylethanoic acid butyl ester	HMDB
Butyl 2-phenylacetic acid	Generator

Chemical Formula

C₁₂H₁₆O₂

Average Molecular Weight

192.2542

Monoisotopic Molecular Weight

192.115029756

IUPAC Name

butyl 2-phenylacetate

Traditional Name

butyl 2-phenylacetate

CAS Registry Number

122-43-0

SMILES

CCCCOC(=O)CC1=CC=CC=C1

InChI Identifier

InChI=1S/C12H16O2/c1-2-3-9-14-12(13)10-11-7-5-4-6-8-11/h4-8H,2-3,9-10H2,1H3

InChI Key

LDOXTQYWWYXYSQ-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

Not Available

Ontology

Cellular substructure

Membrane (HMDB: HMDB0040427)
Cell membrane (HMDB: HMDB0040427)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040427)

Source

Exogenous

Exogenous (HMDB: HMDB0040427)

Food

Food (HMDB: HMDB0040427)

Fruit

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0040427)

Process

Not Available

Role

Industrial application

Food and nutrition

Food additive

Flavoring agent

Flavoring Agent (HMDB: HMDB0040427)

Biological role

Nutrient (HMDB: HMDB0040427)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	133.00 to 135.00 °C. @ 15.00 mm Hg	The Good Scents Company Information System
Water Solubility	44.15 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	3.439 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.045 g/L	ALOGPS
logP	3.52	ALOGPS
logP	3.08	ChemAxon
logS	-3.6	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	56.01 m³·mol⁻¹	ChemAxon
Polarizability	22.13 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]+	144.484	31661259
DarkChem	[M-H]-	141.053	31661259
DeepCCS	[M+H]+	146.518	30932474
DeepCCS	[M-H]-	142.688	30932474
DeepCCS	[M-2H]-	180.207	30932474
DeepCCS	[M+Na]+	155.852	30932474
AllCCS	[M+H]+	144.1	32859911
AllCCS	[M+H-H2O]+	140.1	32859911
AllCCS	[M+NH4]+	147.8	32859911
AllCCS	[M+Na]+	148.9	32859911
AllCCS	[M-H]-	148.2	32859911
AllCCS	[M+Na-2H]-	149.0	32859911
AllCCS	[M+HCOO]-	150.1	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.	8.2 minutes	32390414
Predicted by Siyang on May 30, 2022	16.5676 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.44 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2382.9 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	557.9 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	212.9 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	340.0 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	374.4 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	737.6 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	740.1 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	99.8 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1470.1 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	533.3 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	1469.2 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	465.6 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	429.7 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	425.2 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	449.4 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	10.9 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Butyl phenylacetate	CCCCOC(=O)CC1=CC=CC=C1	1973.2	Standard polar	33892256
Butyl phenylacetate	CCCCOC(=O)CC1=CC=CC=C1	1381.8	Standard non polar	33892256
Butyl phenylacetate	CCCCOC(=O)CC1=CC=CC=C1	1471.8	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - Butyl phenylacetate EI-B (Non-derivatized)	splash10-0006-9000000000-b71f6b7831b5a6500359	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Butyl phenylacetate EI-B (Non-derivatized)	splash10-0006-9000000000-b71f6b7831b5a6500359	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Butyl phenylacetate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9100000000-abafb08d6a8b61b11fd4	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Butyl phenylacetate 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 - Butyl phenylacetate 10V, Positive-QTOF	splash10-0006-3900000000-22538f5cab4da6ed86d7	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Butyl phenylacetate 20V, Positive-QTOF	splash10-0aor-9500000000-9d1fd2430bb294563ef7	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Butyl phenylacetate 40V, Positive-QTOF	splash10-052f-9100000000-34463a30c552c7add710	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Butyl phenylacetate 10V, Negative-QTOF	splash10-00kf-2900000000-ad1b600eacbc1666ad50	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Butyl phenylacetate 20V, Negative-QTOF	splash10-014u-4900000000-3ebf709c8a8c44e141a1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Butyl phenylacetate 40V, Negative-QTOF	splash10-014u-9700000000-e94d2d8dad951f6d5c57	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Butyl phenylacetate 10V, Positive-QTOF	splash10-0006-3900000000-3155c3dc3ebb870aeacd	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Butyl phenylacetate 20V, Positive-QTOF	splash10-0006-9100000000-d3e001cf642ce468edba	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Butyl phenylacetate 40V, Positive-QTOF	splash10-0006-9100000000-a0f8e5b71e81cc07f0c7	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Butyl phenylacetate 10V, Negative-QTOF	splash10-006x-9100000000-cdbb2829906679a7b555	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Butyl phenylacetate 20V, Negative-QTOF	splash10-0006-9600000000-49aa624de89103efda48	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Butyl phenylacetate 40V, Negative-QTOF	splash10-0006-9000000000-8c841ba268c05973fa0b	2021-09-25	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

FDB020160

KNApSAcK ID

C00054069

Chemspider ID

28951

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

31210

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1021511

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 Butyl phenylacetate (HMDB0040427)

MOL for HMDB0040427 (Butyl phenylacetate)

3D MOL for HMDB0040427 (Butyl phenylacetate)

3D SDF for HMDB0040427 (Butyl phenylacetate)

3D-SDF for HMDB0040427 (Butyl phenylacetate)

PDB for HMDB0040427 (Butyl phenylacetate)

3D PDB for HMDB0040427 (Butyl phenylacetate)

SMILES for HMDB0040427 (Butyl phenylacetate)

INCHI for HMDB0040427 (Butyl phenylacetate)

Structure for HMDB0040427 (Butyl phenylacetate)

3D Structure for HMDB0040427 (Butyl phenylacetate)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra