Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 19:56:57 UTC

Update Date

2023-02-21 17:24:33 UTC

HMDB ID

HMDB0035010

Secondary Accession Numbers

HMDB35010

Metabolite Identification

Common Name

2-Methylpropyl phenylacetate

Description

2-Methylpropyl 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. 2-Methylpropyl phenylacetate is a sweet, amber, and chocolate tasting compound. Based on a literature review very few articles have been published on 2-Methylpropyl phenylacetate.

Structure

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

HMDB0035010
     RDKit          3D
2-Methylpropyl phenylacetate
 30 30  0  0  0  0  0  0  0  0999 V2000
   -4.4411   -1.2087   -0.5037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5465   -0.0030   -0.2953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9095    0.6116    1.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1209   -0.4808   -0.3657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1884    0.5505   -0.1863 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1548    0.2328   -0.2304 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5178   -0.9577   -0.4278 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2165    1.2565   -0.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5726    0.6579   -0.1426 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1926    0.1825    0.9961 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4515   -0.3796    0.9484 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1441   -0.4899   -0.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5151   -0.0119   -1.3728 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2491    0.5565   -1.3433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4375   -0.9210   -0.9122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6075   -1.6623    0.5121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9431   -1.9901   -1.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6908    0.7665   -1.0846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0842    1.1764    1.4863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8044    1.2700    0.8358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2596   -0.1689    1.7336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9734   -0.8688   -1.4133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9140   -1.3191    0.2998 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1329    2.0773   -0.8110 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1569    1.7468    0.9498 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7060    0.2370    1.9675 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9520   -0.7582    1.8382 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1330   -0.9315   -0.2794 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0565   -0.0979   -2.3050 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7694    0.9272   -2.2419 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  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
  3 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

HMDB0035010
     RDKit          3D
2-Methylpropyl phenylacetate
 30 30  0  0  0  0  0  0  0  0999 V2000
   -4.4411   -1.2087   -0.5037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5465   -0.0030   -0.2953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9095    0.6116    1.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1209   -0.4808   -0.3657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1884    0.5505   -0.1863 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1548    0.2328   -0.2304 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5178   -0.9577   -0.4278 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2165    1.2565   -0.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5726    0.6579   -0.1426 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1926    0.1825    0.9961 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4515   -0.3796    0.9484 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1441   -0.4899   -0.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5151   -0.0119   -1.3728 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2491    0.5565   -1.3433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4375   -0.9210   -0.9122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6075   -1.6623    0.5121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9431   -1.9901   -1.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6908    0.7665   -1.0846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0842    1.1764    1.4863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8044    1.2700    0.8358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2596   -0.1689    1.7336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9734   -0.8688   -1.4133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9140   -1.3191    0.2998 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1329    2.0773   -0.8110 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1569    1.7468    0.9498 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7060    0.2370    1.9675 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9520   -0.7582    1.8382 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1330   -0.9315   -0.2794 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0565   -0.0979   -2.3050 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7694    0.9272   -2.2419 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  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
  3 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      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       8.002   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       5.335   3.080   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       5.335   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   11   12                                                       
CONECT    9   10   14                                                       
CONECT   10    1    2    9                                                  
CONECT   11    6    7    8                                                  
CONECT   12    8   13   14                                                  
CONECT   13   12                                                            
CONECT   14    9   12                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END

COMPND    HMDB0035010
HETATM    1  C1  UNL     1      -4.441  -1.209  -0.504  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.547  -0.003  -0.295  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.909   0.612   1.013  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.121  -0.481  -0.366  1.00  0.00           C  
HETATM    5  O1  UNL     1      -1.188   0.550  -0.186  1.00  0.00           O  
HETATM    6  C5  UNL     1       0.155   0.233  -0.230  1.00  0.00           C  
HETATM    7  O2  UNL     1       0.518  -0.958  -0.428  1.00  0.00           O  
HETATM    8  C6  UNL     1       1.217   1.257  -0.051  1.00  0.00           C  
HETATM    9  C7  UNL     1       2.573   0.658  -0.143  1.00  0.00           C  
HETATM   10  C8  UNL     1       3.193   0.183   0.996  1.00  0.00           C  
HETATM   11  C9  UNL     1       4.452  -0.380   0.948  1.00  0.00           C  
HETATM   12  C10 UNL     1       5.144  -0.490  -0.242  1.00  0.00           C  
HETATM   13  C11 UNL     1       4.515  -0.012  -1.373  1.00  0.00           C  
HETATM   14  C12 UNL     1       3.249   0.556  -1.343  1.00  0.00           C  
HETATM   15  H1  UNL     1      -5.438  -0.921  -0.912  1.00  0.00           H  
HETATM   16  H2  UNL     1      -4.607  -1.662   0.512  1.00  0.00           H  
HETATM   17  H3  UNL     1      -3.943  -1.990  -1.107  1.00  0.00           H  
HETATM   18  H4  UNL     1      -3.691   0.767  -1.085  1.00  0.00           H  
HETATM   19  H5  UNL     1      -3.084   1.176   1.486  1.00  0.00           H  
HETATM   20  H6  UNL     1      -4.804   1.270   0.836  1.00  0.00           H  
HETATM   21  H7  UNL     1      -4.260  -0.169   1.734  1.00  0.00           H  
HETATM   22  H8  UNL     1      -1.973  -0.869  -1.413  1.00  0.00           H  
HETATM   23  H9  UNL     1      -1.914  -1.319   0.300  1.00  0.00           H  
HETATM   24  H10 UNL     1       1.133   2.077  -0.811  1.00  0.00           H  
HETATM   25  H11 UNL     1       1.157   1.747   0.950  1.00  0.00           H  
HETATM   26  H12 UNL     1       2.706   0.237   1.968  1.00  0.00           H  
HETATM   27  H13 UNL     1       4.952  -0.758   1.838  1.00  0.00           H  
HETATM   28  H14 UNL     1       6.133  -0.931  -0.279  1.00  0.00           H  
HETATM   29  H15 UNL     1       5.057  -0.098  -2.305  1.00  0.00           H  
HETATM   30  H16 UNL     1       2.769   0.927  -2.242  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3    4   18
CONECT    3   19   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

HMDB0035010
     RDKit          3D
2-Methylpropyl phenylacetate
 30 30  0  0  0  0  0  0  0  0999 V2000
   -4.4411   -1.2087   -0.5037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5465   -0.0030   -0.2953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9095    0.6116    1.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1209   -0.4808   -0.3657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1884    0.5505   -0.1863 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1548    0.2328   -0.2304 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5178   -0.9577   -0.4278 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2165    1.2565   -0.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5726    0.6579   -0.1426 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1926    0.1825    0.9961 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4515   -0.3796    0.9484 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1441   -0.4899   -0.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5151   -0.0119   -1.3728 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2491    0.5565   -1.3433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4375   -0.9210   -0.9122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6075   -1.6623    0.5121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9431   -1.9901   -1.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6908    0.7665   -1.0846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0842    1.1764    1.4863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8044    1.2700    0.8358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2596   -0.1689    1.7336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9734   -0.8688   -1.4133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9140   -1.3191    0.2998 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1329    2.0773   -0.8110 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1569    1.7468    0.9498 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7060    0.2370    1.9675 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9520   -0.7582    1.8382 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1330   -0.9315   -0.2794 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0565   -0.0979   -2.3050 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7694    0.9272   -2.2419 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  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
  3 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
2-Methylpropyl phenylacetic acid	Generator
2-Methyl propyl phenyl acetate	HMDB
2-Methylpropyl benzeneacetate	HMDB
Acetic acid, phenyl-, isobutyl ester	HMDB
Acetic acid, phenyl-, isobutyl ester (6ci,8ci)	HMDB
Benzeneacetic acid, 2-methylpropyl ester	HMDB
Eglantine	HMDB
FEMA 2210	HMDB
Iphaneine	HMDB
Isobutyl alpha-toluate	HMDB
Isobutyl phenylacetate	HMDB
Isobutyl phenylethanoate	HMDB
Phenylacetic acid, 2-methylpropyl ester	HMDB
Phenylacetic acid, isobutyl ester	HMDB
Phenysol	HMDB
Succinanilic acid	HMDB
2-Methylpropyl 2-phenylacetic acid	Generator

Chemical Formula

C₁₂H₁₆O₂

Average Molecular Weight

192.2542

Monoisotopic Molecular Weight

192.115029756

IUPAC Name

2-methylpropyl 2-phenylacetate

Traditional Name

2-methylpropyl 2-phenylacetate

CAS Registry Number

102-13-6

SMILES

CC(C)COC(=O)CC1=CC=CC=C1

InChI Identifier

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

InChI Key

RJASFPFZACBKBE-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

Physiological effect

Organoleptic effect

Taste

Sweet

Odor

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0035010)
Cell membrane (HMDB: HMDB0035010)

Source

Exogenous

Food

Food (HMDB: HMDB0035010)

Process

Not Available

Role

Industrial application

Food and nutrition

Food additive

Flavoring agent

Flavoring Agent (HMDB: HMDB0035010)

Biological role

Nutrient (HMDB: HMDB0035010)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	247.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Water Solubility	93 mg/L @ 20 °C (exp)	The Good Scents Company Information System
LogP	3.283 (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	3.31	ALOGPS
logP	3	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	55.88 m³·mol⁻¹	ChemAxon
Polarizability	21.85 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]+	144.9	31661259
DarkChem	[M-H]-	140.637	31661259
DeepCCS	[M+H]+	141.413	30932474
DeepCCS	[M-H]-	138.786	30932474
DeepCCS	[M-2H]-	174.741	30932474
DeepCCS	[M+Na]+	150.279	30932474
AllCCS	[M+H]+	142.4	32859911
AllCCS	[M+H-H2O]+	138.3	32859911
AllCCS	[M+NH4]+	146.1	32859911
AllCCS	[M+Na]+	147.2	32859911
AllCCS	[M-H]-	147.0	32859911
AllCCS	[M+Na-2H]-	147.8	32859911
AllCCS	[M+HCOO]-	148.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-Methylpropyl phenylacetate	CC(C)COC(=O)CC1=CC=CC=C1	1897.6	Standard polar	33892256
2-Methylpropyl phenylacetate	CC(C)COC(=O)CC1=CC=CC=C1	1344.9	Standard non polar	33892256
2-Methylpropyl phenylacetate	CC(C)COC(=O)CC1=CC=CC=C1	1433.3	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-Methylpropyl phenylacetate CI-B (Non-derivatized)	splash10-0006-0900000000-78bd0a1816009bb5fa9d	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 2-Methylpropyl phenylacetate EI-B (Non-derivatized)	splash10-0006-9100000000-ace9dec3575724d71acf	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 2-Methylpropyl phenylacetate EI-B (Non-derivatized)	splash10-052f-9000000000-ac191325e5762ab863eb	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 2-Methylpropyl phenylacetate EI-B (Non-derivatized)	splash10-0006-9100000000-2ed3a29b195420794f5d	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 2-Methylpropyl phenylacetate EI-B (Non-derivatized)	splash10-0006-9100000000-0292ab122c6decdbfa95	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 2-Methylpropyl phenylacetate CI-B (Non-derivatized)	splash10-0006-0900000000-78bd0a1816009bb5fa9d	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 2-Methylpropyl phenylacetate EI-B (Non-derivatized)	splash10-0006-9100000000-ace9dec3575724d71acf	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 2-Methylpropyl phenylacetate EI-B (Non-derivatized)	splash10-052f-9000000000-ac191325e5762ab863eb	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 2-Methylpropyl phenylacetate EI-B (Non-derivatized)	splash10-0006-9100000000-2ed3a29b195420794f5d	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 2-Methylpropyl phenylacetate EI-B (Non-derivatized)	splash10-0006-9100000000-0292ab122c6decdbfa95	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Methylpropyl phenylacetate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9100000000-ef2bb9af8dcee3606f6f	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Methylpropyl 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 - 2-Methylpropyl phenylacetate 10V, Positive-QTOF	splash10-052f-7900000000-a7da6592a2eb73ef2079	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methylpropyl phenylacetate 20V, Positive-QTOF	splash10-0a4i-9400000000-017e5db0daa6597417ab	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methylpropyl phenylacetate 40V, Positive-QTOF	splash10-0a4l-9000000000-6251c0811819825078ab	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methylpropyl phenylacetate 10V, Negative-QTOF	splash10-00kf-2900000000-f7aa74a8c5f798c71942	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methylpropyl phenylacetate 20V, Negative-QTOF	splash10-014u-4900000000-15feb1e898477b4e6201	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methylpropyl phenylacetate 40V, Negative-QTOF	splash10-014l-9700000000-d88431c5cdbd829875dd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methylpropyl phenylacetate 10V, Positive-QTOF	splash10-0006-4900000000-76ac065536b359ac55c8	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methylpropyl phenylacetate 20V, Positive-QTOF	splash10-052f-9100000000-b0684344ba76aa6c934f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methylpropyl phenylacetate 40V, Positive-QTOF	splash10-0006-9100000000-36db1590d16d917cf4bc	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methylpropyl phenylacetate 10V, Negative-QTOF	splash10-00di-9200000000-68cbe978975f12e0bbe6	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methylpropyl phenylacetate 20V, Negative-QTOF	splash10-00kf-7900000000-be6b73709fdde9ab0c1e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methylpropyl phenylacetate 40V, Negative-QTOF	splash10-0a4l-9100000000-3666da206ca335247c7e	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

FDB013614

KNApSAcK ID

Not Available

Chemspider ID

54959

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

60998

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1006811

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-Methylpropyl phenylacetate (HMDB0035010)

MOL for HMDB0035010 (2-Methylpropyl phenylacetate)

3D MOL for HMDB0035010 (2-Methylpropyl phenylacetate)

3D SDF for HMDB0035010 (2-Methylpropyl phenylacetate)

3D-SDF for HMDB0035010 (2-Methylpropyl phenylacetate)

PDB for HMDB0035010 (2-Methylpropyl phenylacetate)

3D PDB for HMDB0035010 (2-Methylpropyl phenylacetate)

SMILES for HMDB0035010 (2-Methylpropyl phenylacetate)

INCHI for HMDB0035010 (2-Methylpropyl phenylacetate)

Structure for HMDB0035010 (2-Methylpropyl phenylacetate)

3D Structure for HMDB0035010 (2-Methylpropyl phenylacetate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra