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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:53:22 UTC

Update Date

2022-03-07 02:55:26 UTC

HMDB ID

HMDB0037640

Secondary Accession Numbers

HMDB37640

Metabolite Identification

Common Name

2-Methyl-4-phenyl-2-butyl 2-methylpropanoate

Description

2-Methyl-4-phenyl-2-butyl 2-methylpropanoate 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-Methyl-4-phenyl-2-butyl 2-methylpropanoate is a sweet, floral, and fruity tasting compound. Based on a literature review very few articles have been published on 2-Methyl-4-phenyl-2-butyl 2-methylpropanoate.

Structure

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

HMDB0037640
     RDKit          3D
2-Methyl-4-phenyl-2-butyl 2-methylpropanoate
 39 39  0  0  0  0  0  0  0  0999 V2000
   -4.0439    1.7399   -1.3784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1515    0.7822   -0.2128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2115    1.5732    1.0955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0756   -0.2123   -0.1788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3359   -1.4592   -0.2394 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7279    0.1064   -0.0811 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6868   -0.8344   -0.0475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7895   -1.7904    1.1219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6044   -1.6699   -1.3095 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6263   -0.0976    0.0992 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7923   -1.0565    0.1420 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0485   -0.3207    0.2839 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7083    0.0736   -0.8623 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9054    0.7753   -0.7905 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4499    1.0867    0.4377 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8081    0.7029    1.5814 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6246    0.0094    1.4930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1255    1.1541   -2.3099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9111    2.4280   -1.3186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0946    2.2841   -1.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1187    0.2591   -0.2933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0463    0.8675    1.9348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3361    2.2727    1.0716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1681    2.1098    1.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2280   -2.7179    0.8651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8107   -1.9801    1.4518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2658   -1.3059    1.9950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5673   -2.0662   -1.6396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2005   -1.0512   -2.1345 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0403   -2.5466   -1.0690 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6730    0.5216    1.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7847    0.5693   -0.7765 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6899   -1.7437    1.0230 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8660   -1.6889   -0.7651 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3280   -0.1429   -1.8665 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4383    1.0934   -1.6606 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3726    1.6274    0.4947 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2083    0.9314    2.5380 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1355   -0.2834    2.4012 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
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  3 24  1  0
  8 25  1  0
  8 26  1  0
  8 27  1  0
  9 28  1  0
  9 29  1  0
  9 30  1  0
 10 31  1  0
 10 32  1  0
 11 33  1  0
 11 34  1  0
 13 35  1  0
 14 36  1  0
 15 37  1  0
 16 38  1  0
 17 39  1  0
M  END

  Mrv0541 05061309542D          

 17 17  0  0  0  0            999 V2000
   -1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  2  0  0  0  0
 11 10  1  0  0  0  0
 12  1  1  0  0  0  0
 12  2  1  0  0  0  0
 13  8  2  0  0  0  0
 13  9  1  0  0  0  0
 13 10  1  0  0  0  0
 14 12  1  0  0  0  0
 15  3  1  0  0  0  0
 15  4  1  0  0  0  0
 15 11  1  0  0  0  0
 16 14  2  0  0  0  0
 17 14  1  0  0  0  0
 17 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037640

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)C(=O)OC(C)(C)CCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H22O2/c1-12(2)14(16)17-15(3,4)11-10-13-8-6-5-7-9-13/h5-9,12H,10-11H2,1-4H3

> <INCHI_KEY>
WCEXWNUHYPYHDN-UHFFFAOYSA-N

> <FORMULA>
C15H22O2

> <MOLECULAR_WEIGHT>
234.334

> <EXACT_MASS>
234.161979948

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
27.709915916892374

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-methyl-4-phenylbutan-2-yl 2-methylpropanoate

> <ALOGPS_LOGP>
4.61

> <JCHEM_LOGP>
4.320925147333332

> <ALOGPS_LOGS>
-4.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.081881067535658

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
69.6398

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.52e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methyl-4-phenylbutan-2-yl 2-methylpropanoate

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0037640
     RDKit          3D
2-Methyl-4-phenyl-2-butyl 2-methylpropanoate
 39 39  0  0  0  0  0  0  0  0999 V2000
   -4.0439    1.7399   -1.3784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1515    0.7822   -0.2128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2115    1.5732    1.0955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0756   -0.2123   -0.1788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3359   -1.4592   -0.2394 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7279    0.1064   -0.0811 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6868   -0.8344   -0.0475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7895   -1.7904    1.1219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6044   -1.6699   -1.3095 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6263   -0.0976    0.0992 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7923   -1.0565    0.1420 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0485   -0.3207    0.2839 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7083    0.0736   -0.8623 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9054    0.7753   -0.7905 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4499    1.0867    0.4377 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8081    0.7029    1.5814 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6246    0.0094    1.4930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1255    1.1541   -2.3099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9111    2.4280   -1.3186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0946    2.2841   -1.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1187    0.2591   -0.2933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0463    0.8675    1.9348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3361    2.2727    1.0716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1681    2.1098    1.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2280   -2.7179    0.8651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8107   -1.9801    1.4518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2658   -1.3059    1.9950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5673   -2.0662   -1.6396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2005   -1.0512   -2.1345 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0403   -2.5466   -1.0690 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6730    0.5216    1.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7847    0.5693   -0.7765 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6899   -1.7437    1.0230 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8660   -1.6889   -0.7651 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3280   -0.1429   -1.8665 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4383    1.0934   -1.6606 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3726    1.6274    0.4947 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2083    0.9314    2.5380 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1355   -0.2834    2.4012 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
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  3 24  1  0
  8 25  1  0
  8 26  1  0
  8 27  1  0
  9 28  1  0
  9 29  1  0
  9 30  1  0
 10 31  1  0
 10 32  1  0
 11 33  1  0
 11 34  1  0
 13 35  1  0
 14 36  1  0
 15 37  1  0
 16 38  1  0
 17 39  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  10.780   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000  10.780   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.540   6.160   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.540   6.160   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.334  10.010   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -2.667   7.700   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       0.000   7.700   0.000  0.00  0.00           O+0
CONECT    1   12                                                            
CONECT    2   12                                                            
CONECT    3   15                                                            
CONECT    4   15                                                            
CONECT    5    6    7                                                       
CONECT    6    5    8                                                       
CONECT    7    5    9                                                       
CONECT    8    6   13                                                       
CONECT    9    7   13                                                       
CONECT   10   11   13                                                       
CONECT   11   10   15                                                       
CONECT   12    1    2   14                                                  
CONECT   13    8    9   10                                                  
CONECT   14   12   16   17                                                  
CONECT   15    3    4   11   17                                             
CONECT   16   14                                                            
CONECT   17   14   15                                                       
MASTER        0    0    0    0    0    0    0    0   17    0   34    0
END

COMPND    HMDB0037640
HETATM    1  C1  UNL     1      -4.044   1.740  -1.378  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.152   0.782  -0.213  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.212   1.573   1.096  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.076  -0.212  -0.179  1.00  0.00           C  
HETATM    5  O1  UNL     1      -3.336  -1.459  -0.239  1.00  0.00           O  
HETATM    6  O2  UNL     1      -1.728   0.106  -0.081  1.00  0.00           O  
HETATM    7  C5  UNL     1      -0.687  -0.834  -0.047  1.00  0.00           C  
HETATM    8  C6  UNL     1      -0.789  -1.790   1.122  1.00  0.00           C  
HETATM    9  C7  UNL     1      -0.604  -1.670  -1.309  1.00  0.00           C  
HETATM   10  C8  UNL     1       0.626  -0.098   0.099  1.00  0.00           C  
HETATM   11  C9  UNL     1       1.792  -1.056   0.142  1.00  0.00           C  
HETATM   12  C10 UNL     1       3.048  -0.321   0.284  1.00  0.00           C  
HETATM   13  C11 UNL     1       3.708   0.074  -0.862  1.00  0.00           C  
HETATM   14  C12 UNL     1       4.905   0.775  -0.790  1.00  0.00           C  
HETATM   15  C13 UNL     1       5.450   1.087   0.438  1.00  0.00           C  
HETATM   16  C14 UNL     1       4.808   0.703   1.581  1.00  0.00           C  
HETATM   17  C15 UNL     1       3.625   0.009   1.493  1.00  0.00           C  
HETATM   18  H1  UNL     1      -4.126   1.154  -2.310  1.00  0.00           H  
HETATM   19  H2  UNL     1      -4.911   2.428  -1.319  1.00  0.00           H  
HETATM   20  H3  UNL     1      -3.095   2.284  -1.292  1.00  0.00           H  
HETATM   21  H4  UNL     1      -5.119   0.259  -0.293  1.00  0.00           H  
HETATM   22  H5  UNL     1      -4.046   0.867   1.935  1.00  0.00           H  
HETATM   23  H6  UNL     1      -3.336   2.273   1.072  1.00  0.00           H  
HETATM   24  H7  UNL     1      -5.168   2.110   1.171  1.00  0.00           H  
HETATM   25  H8  UNL     1      -0.228  -2.718   0.865  1.00  0.00           H  
HETATM   26  H9  UNL     1      -1.811  -1.980   1.452  1.00  0.00           H  
HETATM   27  H10 UNL     1      -0.266  -1.306   1.995  1.00  0.00           H  
HETATM   28  H11 UNL     1      -1.567  -2.066  -1.640  1.00  0.00           H  
HETATM   29  H12 UNL     1      -0.201  -1.051  -2.134  1.00  0.00           H  
HETATM   30  H13 UNL     1       0.040  -2.547  -1.069  1.00  0.00           H  
HETATM   31  H14 UNL     1       0.673   0.522   1.006  1.00  0.00           H  
HETATM   32  H15 UNL     1       0.785   0.569  -0.776  1.00  0.00           H  
HETATM   33  H16 UNL     1       1.690  -1.744   1.023  1.00  0.00           H  
HETATM   34  H17 UNL     1       1.866  -1.689  -0.765  1.00  0.00           H  
HETATM   35  H18 UNL     1       3.328  -0.143  -1.866  1.00  0.00           H  
HETATM   36  H19 UNL     1       5.438   1.093  -1.661  1.00  0.00           H  
HETATM   37  H20 UNL     1       6.373   1.627   0.495  1.00  0.00           H  
HETATM   38  H21 UNL     1       5.208   0.931   2.538  1.00  0.00           H  
HETATM   39  H22 UNL     1       3.135  -0.283   2.401  1.00  0.00           H  
CONECT    1    2   18   19   20
CONECT    2    3    4   21
CONECT    3   22   23   24
CONECT    4    5    5    6
CONECT    6    7
CONECT    7    8    9   10
CONECT    8   25   26   27
CONECT    9   28   29   30
CONECT   10   11   31   32
CONECT   11   12   33   34
CONECT   12   13   13   17
CONECT   13   14   35
CONECT   14   15   15   36
CONECT   15   16   37
CONECT   16   17   17   38
CONECT   17   39
END

HMDB0037640
     RDKit          3D
2-Methyl-4-phenyl-2-butyl 2-methylpropanoate
 39 39  0  0  0  0  0  0  0  0999 V2000
   -4.0439    1.7399   -1.3784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1515    0.7822   -0.2128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2115    1.5732    1.0955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0756   -0.2123   -0.1788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3359   -1.4592   -0.2394 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7279    0.1064   -0.0811 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6868   -0.8344   -0.0475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7895   -1.7904    1.1219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6044   -1.6699   -1.3095 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6263   -0.0976    0.0992 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7923   -1.0565    0.1420 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0485   -0.3207    0.2839 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7083    0.0736   -0.8623 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9054    0.7753   -0.7905 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4499    1.0867    0.4377 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8081    0.7029    1.5814 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6246    0.0094    1.4930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1255    1.1541   -2.3099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9111    2.4280   -1.3186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0946    2.2841   -1.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1187    0.2591   -0.2933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0463    0.8675    1.9348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3361    2.2727    1.0716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1681    2.1098    1.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2280   -2.7179    0.8651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8107   -1.9801    1.4518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2658   -1.3059    1.9950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5673   -2.0662   -1.6396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2005   -1.0512   -2.1345 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0403   -2.5466   -1.0690 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6730    0.5216    1.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7847    0.5693   -0.7765 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6899   -1.7437    1.0230 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8660   -1.6889   -0.7651 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3280   -0.1429   -1.8665 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4383    1.0934   -1.6606 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3726    1.6274    0.4947 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2083    0.9314    2.5380 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1355   -0.2834    2.4012 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
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  3 24  1  0
  8 25  1  0
  8 26  1  0
  8 27  1  0
  9 28  1  0
  9 29  1  0
  9 30  1  0
 10 31  1  0
 10 32  1  0
 11 33  1  0
 11 34  1  0
 13 35  1  0
 14 36  1  0
 15 37  1  0
 16 38  1  0
 17 39  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-Methyl-4-phenyl-2-butyl 2-methylpropanoic acid	Generator
1,1-Dimethyl-3-phenylpropyl 2-methylpropanoate	HMDB
1,1-Dimethyl-3-phenylpropyl isobutyrate	HMDB
2-Methyl-4-phenyl-2-butyl isobutyrate	HMDB
Dimethyl phenethyl carbinyl isobutyrate	HMDB
Dimethyl(phenylethyl)carbinyl isobutyrate	HMDB
Dimethylphenyl ethylcarbinyl isobutyrate	HMDB
Dmpec 2-methylpropanoate	HMDB
Dmpec isobutyrate	HMDB
FEMA 2736	HMDB
Isobutyric acid, 1,1-dimethyl-3-phenylpropyl ester	HMDB
Phenylethyl dimethyl carbinyl isobutyrate	HMDB
2-Methyl-4-phenylbutan-2-yl 2-methylpropanoic acid	Generator

Chemical Formula

C₁₅H₂₂O₂

Average Molecular Weight

234.334

Monoisotopic Molecular Weight

234.161979948

IUPAC Name

2-methyl-4-phenylbutan-2-yl 2-methylpropanoate

Traditional Name

2-methyl-4-phenylbutan-2-yl 2-methylpropanoate

CAS Registry Number

10031-71-7

SMILES

CC(C)C(=O)OC(C)(C)CCC1=CC=CC=C1

InChI Identifier

InChI=1S/C15H22O2/c1-12(2)14(16)17-15(3,4)11-10-13-8-6-5-7-9-13/h5-9,12H,10-11H2,1-4H3

InChI Key

WCEXWNUHYPYHDN-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

Sweet

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0037640)
Cell membrane (HMDB: HMDB0037640)

Source

Exogenous

Exogenous (HMDB: HMDB0037640)

Food

Food (HMDB: HMDB0037640)

Process

Not Available

Role

Industrial application

Food and nutrition

Food additive

Flavoring agent

Flavoring Agent (HMDB: HMDB0037640)

Biological role

Nutrient (HMDB: HMDB0037640)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	250.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Water Solubility	2.11 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	4.474 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0045 g/L	ALOGPS
logP	4.61	ALOGPS
logP	4.32	ChemAxon
logS	-4.7	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	69.64 m³·mol⁻¹	ChemAxon
Polarizability	27.71 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]+	154.764	31661259
DarkChem	[M-H]-	153.881	31661259
DeepCCS	[M+H]+	158.928	30932474
DeepCCS	[M-H]-	156.57	30932474
DeepCCS	[M-2H]-	189.465	30932474
DeepCCS	[M+Na]+	165.022	30932474
AllCCS	[M+H]+	155.4	32859911
AllCCS	[M+H-H2O]+	151.7	32859911
AllCCS	[M+NH4]+	158.8	32859911
AllCCS	[M+Na]+	159.8	32859911
AllCCS	[M-H]-	161.6	32859911
AllCCS	[M+Na-2H]-	162.1	32859911
AllCCS	[M+HCOO]-	162.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-Methyl-4-phenyl-2-butyl 2-methylpropanoate	CC(C)C(=O)OC(C)(C)CCC1=CC=CC=C1	2002.2	Standard polar	33892256
2-Methyl-4-phenyl-2-butyl 2-methylpropanoate	CC(C)C(=O)OC(C)(C)CCC1=CC=CC=C1	1479.1	Standard non polar	33892256
2-Methyl-4-phenyl-2-butyl 2-methylpropanoate	CC(C)C(=O)OC(C)(C)CCC1=CC=CC=C1	1542.4	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-4-phenyl-2-butyl 2-methylpropanoate EI-B (Non-derivatized)	splash10-000x-9600000000-9768ee774beb04d68f95	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 2-Methyl-4-phenyl-2-butyl 2-methylpropanoate EI-B (Non-derivatized)	splash10-000x-9600000000-9768ee774beb04d68f95	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Methyl-4-phenyl-2-butyl 2-methylpropanoate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9300000000-11e3b38d42fa2b4f0f50	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Methyl-4-phenyl-2-butyl 2-methylpropanoate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methyl-4-phenyl-2-butyl 2-methylpropanoate 10V, Positive-QTOF	splash10-000j-8890000000-bbb417232562c0b253bc	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methyl-4-phenyl-2-butyl 2-methylpropanoate 20V, Positive-QTOF	splash10-0005-9800000000-36a12cc0c47110412d47	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methyl-4-phenyl-2-butyl 2-methylpropanoate 40V, Positive-QTOF	splash10-0006-9100000000-eb407912cb852c0b589d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methyl-4-phenyl-2-butyl 2-methylpropanoate 10V, Negative-QTOF	splash10-001i-2590000000-13f399eb1180fc349b81	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methyl-4-phenyl-2-butyl 2-methylpropanoate 20V, Negative-QTOF	splash10-0019-9440000000-08e6305865ccd7ac7b84	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methyl-4-phenyl-2-butyl 2-methylpropanoate 40V, Negative-QTOF	splash10-000j-9400000000-4189604b635e2e0c7c79	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methyl-4-phenyl-2-butyl 2-methylpropanoate 10V, Negative-QTOF	splash10-0002-0900000000-7ce85186c26605675bd4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methyl-4-phenyl-2-butyl 2-methylpropanoate 20V, Negative-QTOF	splash10-000i-9000000000-951885fa2f0018a3b1aa	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methyl-4-phenyl-2-butyl 2-methylpropanoate 40V, Negative-QTOF	splash10-002v-9600000000-94516a36c03a8432ac14	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methyl-4-phenyl-2-butyl 2-methylpropanoate 10V, Positive-QTOF	splash10-0006-9300000000-f3f7790b85714d155c92	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methyl-4-phenyl-2-butyl 2-methylpropanoate 20V, Positive-QTOF	splash10-0006-9600000000-e09e3457b0482b5c0605	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methyl-4-phenyl-2-butyl 2-methylpropanoate 40V, Positive-QTOF	splash10-0006-9700000000-855d41d9c3258e6391ba	2021-09-23	Wishart 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

FDB016756

KNApSAcK ID

Not Available

Chemspider ID

55370

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

61446

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1032921

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-4-phenyl-2-butyl 2-methylpropanoate (HMDB0037640)

MOL for HMDB0037640 (2-Methyl-4-phenyl-2-butyl 2-methylpropanoate)

3D MOL for HMDB0037640 (2-Methyl-4-phenyl-2-butyl 2-methylpropanoate)

3D SDF for HMDB0037640 (2-Methyl-4-phenyl-2-butyl 2-methylpropanoate)

3D-SDF for HMDB0037640 (2-Methyl-4-phenyl-2-butyl 2-methylpropanoate)

PDB for HMDB0037640 (2-Methyl-4-phenyl-2-butyl 2-methylpropanoate)

3D PDB for HMDB0037640 (2-Methyl-4-phenyl-2-butyl 2-methylpropanoate)

SMILES for HMDB0037640 (2-Methyl-4-phenyl-2-butyl 2-methylpropanoate)

INCHI for HMDB0037640 (2-Methyl-4-phenyl-2-butyl 2-methylpropanoate)

Structure for HMDB0037640 (2-Methyl-4-phenyl-2-butyl 2-methylpropanoate)

3D Structure for HMDB0037640 (2-Methyl-4-phenyl-2-butyl 2-methylpropanoate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra