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 17:44:07 UTC

Update Date

2023-02-21 17:20:52 UTC

HMDB ID

HMDB0031571

Secondary Accession Numbers

HMDB31571

Metabolite Identification

Common Name

2-Methyl-1-phenyl-2-propanyl acetate

Description

2-Methyl-1-phenyl-2-propanyl acetate belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety. 2-Methyl-1-phenyl-2-propanyl acetate is a sweet, berry, and floral tasting compound. Based on a literature review very few articles have been published on 2-Methyl-1-phenyl-2-propanyl acetate.

Structure

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

HMDB0031571
     RDKit          3D
2-Methyl-1-phenyl-2-propanyl acetate
 30 30  0  0  0  0  0  0  0  0999 V2000
    2.2236    2.4534   -0.5089 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5700    1.2251    0.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9596    1.2859    1.0970 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5757    0.0166   -0.5715 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0623   -1.1880   -0.3063 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6281   -2.1103   -1.4516 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2465   -1.9096    0.9381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4094   -1.2046   -0.6923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2755   -0.2469   -0.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5477    0.9540   -0.7154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3678    1.9014   -0.1421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9457    1.7071    1.0981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6792    0.5206    1.7646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8601   -0.4155    1.1821 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0272    2.2080   -1.2335 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7054    2.9835    0.3349 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4778    3.1730   -0.9314 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4098   -1.6621   -2.4216 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675   -2.3514   -1.2493 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0291   -3.0394   -1.3567 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1154   -2.6254    0.8875 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4111   -1.3370    1.8636 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3790   -2.5804    1.1683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7680   -2.2623   -0.5414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5145   -1.0633   -1.8111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1328    1.1784   -1.6881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5768    2.8320   -0.6647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5778    2.4822    1.4966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1475    0.3987    2.7350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6853   -1.3237    1.7452 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  5  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
  6 18  1  0
  6 19  1  0
  6 20  1  0
  7 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

HMDB0031571
     RDKit          3D
2-Methyl-1-phenyl-2-propanyl acetate
 30 30  0  0  0  0  0  0  0  0999 V2000
    2.2236    2.4534   -0.5089 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5700    1.2251    0.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9596    1.2859    1.0970 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5757    0.0166   -0.5715 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0623   -1.1880   -0.3063 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6281   -2.1103   -1.4516 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2465   -1.9096    0.9381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4094   -1.2046   -0.6923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2755   -0.2469   -0.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5477    0.9540   -0.7154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3678    1.9014   -0.1421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9457    1.7071    1.0981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6792    0.5206    1.7646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8601   -0.4155    1.1821 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0272    2.2080   -1.2335 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7054    2.9835    0.3349 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4778    3.1730   -0.9314 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4098   -1.6621   -2.4216 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675   -2.3514   -1.2493 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0291   -3.0394   -1.3567 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1154   -2.6254    0.8875 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4111   -1.3370    1.8636 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3790   -2.5804    1.1683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7680   -2.2623   -0.5414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5145   -1.0633   -1.8111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1328    1.1784   -1.6881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5768    2.8320   -0.6647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5778    2.4822    1.4966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1475    0.3987    2.7350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6853   -1.3237    1.7452 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  5  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
  6 18  1  0
  6 19  1  0
  6 20  1  0
  7 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                                 20-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-MAR-20         0                                  
HETATM    1  C   UNK     0      -2.667   7.700   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.770   3.286   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.770   5.954   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       0.000   7.700   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -1.334   5.390   0.000  0.00  0.00           O+0
CONECT    1   10                                                            
CONECT    2   12                                                            
CONECT    3   12                                                            
CONECT    4    5    6                                                       
CONECT    5    4    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5   11                                                       
CONECT    8    6   11                                                       
CONECT    9   11   12                                                       
CONECT   10    1   13   14                                                  
CONECT   11    7    8    9                                                  
CONECT   12    2    3    9   14                                             
CONECT   13   10                                                            
CONECT   14   10   12                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END

COMPND    HMDB0031571
HETATM    1  C1  UNL     1       2.224   2.453  -0.509  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.570   1.225   0.021  1.00  0.00           C  
HETATM    3  O1  UNL     1       0.960   1.286   1.097  1.00  0.00           O  
HETATM    4  O2  UNL     1       1.576   0.017  -0.572  1.00  0.00           O  
HETATM    5  C3  UNL     1       1.062  -1.188  -0.306  1.00  0.00           C  
HETATM    6  C4  UNL     1       1.628  -2.110  -1.452  1.00  0.00           C  
HETATM    7  C5  UNL     1       1.247  -1.910   0.938  1.00  0.00           C  
HETATM    8  C6  UNL     1      -0.409  -1.205  -0.692  1.00  0.00           C  
HETATM    9  C7  UNL     1      -1.276  -0.247  -0.045  1.00  0.00           C  
HETATM   10  C8  UNL     1      -1.548   0.954  -0.715  1.00  0.00           C  
HETATM   11  C9  UNL     1      -2.368   1.901  -0.142  1.00  0.00           C  
HETATM   12  C10 UNL     1      -2.946   1.707   1.098  1.00  0.00           C  
HETATM   13  C11 UNL     1      -2.679   0.521   1.765  1.00  0.00           C  
HETATM   14  C12 UNL     1      -1.860  -0.416   1.182  1.00  0.00           C  
HETATM   15  H1  UNL     1       3.027   2.208  -1.233  1.00  0.00           H  
HETATM   16  H2  UNL     1       2.705   2.983   0.335  1.00  0.00           H  
HETATM   17  H3  UNL     1       1.478   3.173  -0.931  1.00  0.00           H  
HETATM   18  H4  UNL     1       1.410  -1.662  -2.422  1.00  0.00           H  
HETATM   19  H5  UNL     1       2.668  -2.351  -1.249  1.00  0.00           H  
HETATM   20  H6  UNL     1       1.029  -3.039  -1.357  1.00  0.00           H  
HETATM   21  H7  UNL     1       2.115  -2.625   0.887  1.00  0.00           H  
HETATM   22  H8  UNL     1       1.411  -1.337   1.864  1.00  0.00           H  
HETATM   23  H9  UNL     1       0.379  -2.580   1.168  1.00  0.00           H  
HETATM   24  H10 UNL     1      -0.768  -2.262  -0.541  1.00  0.00           H  
HETATM   25  H11 UNL     1      -0.514  -1.063  -1.811  1.00  0.00           H  
HETATM   26  H12 UNL     1      -1.133   1.178  -1.688  1.00  0.00           H  
HETATM   27  H13 UNL     1      -2.577   2.832  -0.665  1.00  0.00           H  
HETATM   28  H14 UNL     1      -3.578   2.482   1.497  1.00  0.00           H  
HETATM   29  H15 UNL     1      -3.147   0.399   2.735  1.00  0.00           H  
HETATM   30  H16 UNL     1      -1.685  -1.324   1.745  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6    7    8
CONECT    6   18   19   20
CONECT    7   21   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

HMDB0031571
     RDKit          3D
2-Methyl-1-phenyl-2-propanyl acetate
 30 30  0  0  0  0  0  0  0  0999 V2000
    2.2236    2.4534   -0.5089 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5700    1.2251    0.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9596    1.2859    1.0970 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5757    0.0166   -0.5715 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0623   -1.1880   -0.3063 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6281   -2.1103   -1.4516 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2465   -1.9096    0.9381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4094   -1.2046   -0.6923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2755   -0.2469   -0.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5477    0.9540   -0.7154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3678    1.9014   -0.1421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9457    1.7071    1.0981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6792    0.5206    1.7646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8601   -0.4155    1.1821 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0272    2.2080   -1.2335 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7054    2.9835    0.3349 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4778    3.1730   -0.9314 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4098   -1.6621   -2.4216 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675   -2.3514   -1.2493 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0291   -3.0394   -1.3567 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1154   -2.6254    0.8875 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4111   -1.3370    1.8636 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3790   -2.5804    1.1683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7680   -2.2623   -0.5414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5145   -1.0633   -1.8111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1328    1.1784   -1.6881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5768    2.8320   -0.6647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5778    2.4822    1.4966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1475    0.3987    2.7350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6853   -1.3237    1.7452 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  5  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
  6 18  1  0
  6 19  1  0
  6 20  1  0
  7 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
2-Methyl-1-phenyl-2-propanyl acetic acid	Generator
1,1-Dimethyl-2-phenylethyl acetate	HMDB, MeSH
2-Benzyl-2-propyl acetate	HMDB
alpha, alpha-Dimethylphenethyl alcohol, acetate	HMDB
alpha,alpha-Dimethylbenzeneethyl acetate	HMDB
alpha,alpha-Dimethylphenethyl acetate	HMDB
alpha,alpha-Dimethylphenethyl alcohol, acetate	HMDB
Benzeneethanol, alpha,alpha-dimethyl-, 1-acetate	HMDB
Benzeneethanol, alpha,alpha-dimethyl-, acetate	HMDB
Benzyl dimethyl carbinyl acetate	HMDB
Benzyldimethyl carbinyl acetate	HMDB
Benzyldimethylcarbinol acetate	HMDB
Benzyldimethylcarbinyl acetate	HMDB
Benzylpropyl acetate	HMDB
Dimethyl benzyl carbinyl acetate	HMDB
Dimethylbenzyl carbinol acetate	HMDB
Dimethylbenzylcarbinol acetate	HMDB
Dimethylbenzylcarbinyl acetate	HMDB
Dmbca	HMDB
FEMA 2392	HMDB
Phenethyl alcohol, alpha,alpha-dimethyl-, acetate	HMDB
2-Methyl-1-phenylpropan-2-yl acetic acid	Generator

Chemical Formula

C₁₂H₁₆O₂

Average Molecular Weight

192.2542

Monoisotopic Molecular Weight

192.115029756

IUPAC Name

2-methyl-1-phenylpropan-2-yl acetate

Traditional Name

2-methyl-1-phenylpropan-2-yl acetate

CAS Registry Number

151-05-3

SMILES

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

InChI Identifier

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

InChI Key

FLUWAIIVLCVEKF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenylpropanes

Direct Parent

Phenylpropanes

Alternative Parents

Substituents

Phenylpropane
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

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	30 °C	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	0.036 g/L	ALOGPS
logP	3.4	ALOGPS
logP	2.63	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	55.84 m³·mol⁻¹	ChemAxon
Polarizability	21.63 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]+	144.847	31661259
DarkChem	[M-H]-	140.585	31661259
DeepCCS	[M+H]+	140.713	30932474
DeepCCS	[M-H]-	138.318	30932474
DeepCCS	[M-2H]-	173.286	30932474
DeepCCS	[M+Na]+	147.754	30932474
AllCCS	[M+H]+	141.8	32859911
AllCCS	[M+H-H2O]+	137.7	32859911
AllCCS	[M+NH4]+	145.6	32859911
AllCCS	[M+Na]+	146.7	32859911
AllCCS	[M-H]-	146.0	32859911
AllCCS	[M+Na-2H]-	146.8	32859911
AllCCS	[M+HCOO]-	147.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-Methyl-1-phenyl-2-propanyl acetate	CC(=O)OC(C)(C)CC1=CC=CC=C1	1901.9	Standard polar	33892256
2-Methyl-1-phenyl-2-propanyl acetate	CC(=O)OC(C)(C)CC1=CC=CC=C1	1359.0	Standard non polar	33892256
2-Methyl-1-phenyl-2-propanyl acetate	CC(=O)OC(C)(C)CC1=CC=CC=C1	1312.9	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-Methyl-1-phenyl-2-propanyl acetate EI-B (Non-derivatized)	splash10-0006-9200000000-c6be4e527c151768a762	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 2-Methyl-1-phenyl-2-propanyl acetate EI-B (Non-derivatized)	splash10-0006-9200000000-c6be4e527c151768a762	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Methyl-1-phenyl-2-propanyl acetate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9200000000-a05af9c39e3f959a86d1	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Methyl-1-phenyl-2-propanyl acetate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Methyl-1-phenyl-2-propanyl acetate 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-Methyl-1-phenyl-2-propanyl acetate 10V, Positive-QTOF	splash10-000x-1900000000-8dec432a03f9da37b2ad	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methyl-1-phenyl-2-propanyl acetate 20V, Positive-QTOF	splash10-001i-3900000000-f0e32a78a21e1267ee6a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methyl-1-phenyl-2-propanyl acetate 40V, Positive-QTOF	splash10-001l-8900000000-18b0247e83964172d1bd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methyl-1-phenyl-2-propanyl acetate 10V, Negative-QTOF	splash10-0006-2900000000-04e50c98d875c683d52d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methyl-1-phenyl-2-propanyl acetate 20V, Negative-QTOF	splash10-0a4m-6900000000-6eb837be778450a800b4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methyl-1-phenyl-2-propanyl acetate 40V, Negative-QTOF	splash10-0a5c-9600000000-9d8da1cf02d2287bbc5d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methyl-1-phenyl-2-propanyl acetate 10V, Positive-QTOF	splash10-001l-7900000000-e75cfbac0704b4dc99cd	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methyl-1-phenyl-2-propanyl acetate 20V, Positive-QTOF	splash10-0006-9100000000-b83bc41b325a85488575	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methyl-1-phenyl-2-propanyl acetate 40V, Positive-QTOF	splash10-0006-9100000000-0a8ffdb7b2e2c25ce349	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methyl-1-phenyl-2-propanyl acetate 10V, Negative-QTOF	splash10-001i-2900000000-6b1489f428ddfe27f3f0	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methyl-1-phenyl-2-propanyl acetate 20V, Negative-QTOF	splash10-0a4i-9100000000-229a8b0bb3a62d4faa64	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methyl-1-phenyl-2-propanyl acetate 40V, Negative-QTOF	splash10-052f-9000000000-346bf71856763b22581e	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

FDB008188

KNApSAcK ID

Not Available

Chemspider ID

8673

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9024

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 2-Methyl-1-phenyl-2-propanyl acetate (HMDB0031571)

MOL for HMDB0031571 (2-Methyl-1-phenyl-2-propanyl acetate)

3D MOL for HMDB0031571 (2-Methyl-1-phenyl-2-propanyl acetate)

3D SDF for HMDB0031571 (2-Methyl-1-phenyl-2-propanyl acetate)

3D-SDF for HMDB0031571 (2-Methyl-1-phenyl-2-propanyl acetate)

PDB for HMDB0031571 (2-Methyl-1-phenyl-2-propanyl acetate)

3D PDB for HMDB0031571 (2-Methyl-1-phenyl-2-propanyl acetate)

SMILES for HMDB0031571 (2-Methyl-1-phenyl-2-propanyl acetate)

INCHI for HMDB0031571 (2-Methyl-1-phenyl-2-propanyl acetate)

Structure for HMDB0031571 (2-Methyl-1-phenyl-2-propanyl acetate)

3D Structure for HMDB0031571 (2-Methyl-1-phenyl-2-propanyl acetate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra