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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:45:47 UTC

Update Date

2022-03-07 02:56:31 UTC

HMDB ID

HMDB0040226

Secondary Accession Numbers

HMDB40226

Metabolite Identification

Common Name

2-Methyl-1-phenyl-2-propanyl butyrate

Description

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

Structure

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

HMDB0040226
     RDKit          3D
2-Methyl-1-phenyl-2-propanyl butyrate
 36 36  0  0  0  0  0  0  0  0999 V2000
    4.2424    1.6765   -0.5473 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5863    0.2209   -0.3201 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6164   -0.4229    0.6437 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2228   -0.3635    0.1298 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0076    0.1790   -0.9797 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1844   -0.8957    0.8602 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1715   -0.8998    0.4905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9178   -1.6222    1.6033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4344   -1.6569   -0.7876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6596    0.5260    0.3620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0857    0.5977   -0.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0363    0.6267    0.9673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4009    0.6944    0.6600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8028    0.7325   -0.6374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8747    0.7049   -1.6512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5155    0.6372   -1.3277 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0521    1.9000   -1.6204 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0290    2.3638   -0.1406 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2908    1.8774   -0.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6134    0.1992    0.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5617   -0.2967   -1.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9248   -1.4663    0.8404 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332    0.1420    1.5949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8952   -1.9821    1.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3032   -2.5216    1.8516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0067   -1.0183    2.5170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5197   -1.8436   -0.8707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1395   -1.0218   -1.6515 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1349   -2.6125   -0.7492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4781    1.0414    1.3495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0087    1.0493   -0.3585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7904    0.5994    2.0233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1344    0.7163    1.4541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8764    0.7856   -0.8654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2208    0.7363   -2.6761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8276    0.6176   -2.1396 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  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  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  8 24  1  0
  8 25  1  0
  8 26  1  0
  9 27  1  0
  9 28  1  0
  9 29  1  0
 10 30  1  0
 10 31  1  0
 12 32  1  0
 13 33  1  0
 14 34  1  0
 15 35  1  0
 16 36  1  0
M  END


  Mrv0541 05061311422D          

 16 16  0  0  0  0            999 V2000
   -2.1434    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    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    4.1250    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
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    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
    0.0000    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
  8  4  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  2  0  0  0  0
 12  9  2  0  0  0  0
 12 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13  8  1  0  0  0  0
 14  2  1  0  0  0  0
 14  3  1  0  0  0  0
 14 11  1  0  0  0  0
 15 13  2  0  0  0  0
 16 13  1  0  0  0  0
 16 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040226

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCC(=O)OC(C)(C)CC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H20O2/c1-4-8-13(15)16-14(2,3)11-12-9-6-5-7-10-12/h5-7,9-10H,4,8,11H2,1-3H3

> <INCHI_KEY>
SHSGYHAHMQLYRB-UHFFFAOYSA-N

> <FORMULA>
C14H20O2

> <MOLECULAR_WEIGHT>
220.3074

> <EXACT_MASS>
220.146329884

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
25.526983700521242

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-methyl-1-phenylpropan-2-yl butanoate

> <ALOGPS_LOGP>
4.23

> <JCHEM_LOGP>
3.7779388689999998

> <ALOGPS_LOGS>
-4.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.0496826409254245

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
65.06530000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.19e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methyl-1-phenylpropan-2-yl butanoate

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0040226
     RDKit          3D
2-Methyl-1-phenyl-2-propanyl butyrate
 36 36  0  0  0  0  0  0  0  0999 V2000
    4.2424    1.6765   -0.5473 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5863    0.2209   -0.3201 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6164   -0.4229    0.6437 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2228   -0.3635    0.1298 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0076    0.1790   -0.9797 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1844   -0.8957    0.8602 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1715   -0.8998    0.4905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9178   -1.6222    1.6033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4344   -1.6569   -0.7876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6596    0.5260    0.3620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0857    0.5977   -0.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0363    0.6267    0.9673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4009    0.6944    0.6600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8028    0.7325   -0.6374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8747    0.7049   -1.6512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5155    0.6372   -1.3277 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0521    1.9000   -1.6204 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0290    2.3638   -0.1406 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2908    1.8774   -0.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6134    0.1992    0.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5617   -0.2967   -1.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9248   -1.4663    0.8404 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332    0.1420    1.5949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8952   -1.9821    1.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3032   -2.5216    1.8516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0067   -1.0183    2.5170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5197   -1.8436   -0.8707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1395   -1.0218   -1.6515 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1349   -2.6125   -0.7492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4781    1.0414    1.3495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0087    1.0493   -0.3585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7904    0.5994    2.0233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1344    0.7163    1.4541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8764    0.7856   -0.8654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2208    0.7363   -2.6761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8276    0.6176   -2.1396 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  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  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  8 24  1  0
  8 25  1  0
  8 26  1  0
  9 27  1  0
  9 28  1  0
  9 29  1  0
 10 30  1  0
 10 31  1  0
 12 32  1  0
 13 33  1  0
 14 34  1  0
 15 35  1  0
 16 36  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  10.010   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      -2.667   9.240   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   7.700   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       0.000   7.700   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -1.334   5.390   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2   14                                                            
CONECT    3   14                                                            
CONECT    4    1    8                                                       
CONECT    5    6    7                                                       
CONECT    6    5    9                                                       
CONECT    7    5   10                                                       
CONECT    8    4   13                                                       
CONECT    9    6   12                                                       
CONECT   10    7   12                                                       
CONECT   11   12   14                                                       
CONECT   12    9   10   11                                                  
CONECT   13    8   15   16                                                  
CONECT   14    2    3   11   16                                             
CONECT   15   13                                                            
CONECT   16   13   14                                                       
MASTER        0    0    0    0    0    0    0    0   16    0   32    0
END

COMPND    HMDB0040226
HETATM    1  C1  UNL     1       4.242   1.676  -0.547  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.586   0.221  -0.320  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.616  -0.423   0.644  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.223  -0.363   0.130  1.00  0.00           C  
HETATM    5  O1  UNL     1       2.008   0.179  -0.980  1.00  0.00           O  
HETATM    6  O2  UNL     1       1.184  -0.896   0.860  1.00  0.00           O  
HETATM    7  C5  UNL     1      -0.171  -0.900   0.491  1.00  0.00           C  
HETATM    8  C6  UNL     1      -0.918  -1.622   1.603  1.00  0.00           C  
HETATM    9  C7  UNL     1      -0.434  -1.657  -0.788  1.00  0.00           C  
HETATM   10  C8  UNL     1      -0.660   0.526   0.362  1.00  0.00           C  
HETATM   11  C9  UNL     1      -2.086   0.598  -0.024  1.00  0.00           C  
HETATM   12  C10 UNL     1      -3.036   0.627   0.967  1.00  0.00           C  
HETATM   13  C11 UNL     1      -4.401   0.694   0.660  1.00  0.00           C  
HETATM   14  C12 UNL     1      -4.803   0.733  -0.637  1.00  0.00           C  
HETATM   15  C13 UNL     1      -3.875   0.705  -1.651  1.00  0.00           C  
HETATM   16  C14 UNL     1      -2.515   0.637  -1.328  1.00  0.00           C  
HETATM   17  H1  UNL     1       4.052   1.900  -1.620  1.00  0.00           H  
HETATM   18  H2  UNL     1       5.029   2.364  -0.141  1.00  0.00           H  
HETATM   19  H3  UNL     1       3.291   1.877  -0.015  1.00  0.00           H  
HETATM   20  H4  UNL     1       5.613   0.199   0.093  1.00  0.00           H  
HETATM   21  H5  UNL     1       4.562  -0.297  -1.300  1.00  0.00           H  
HETATM   22  H6  UNL     1       3.925  -1.466   0.840  1.00  0.00           H  
HETATM   23  H7  UNL     1       3.633   0.142   1.595  1.00  0.00           H  
HETATM   24  H8  UNL     1      -1.895  -1.982   1.221  1.00  0.00           H  
HETATM   25  H9  UNL     1      -0.303  -2.522   1.852  1.00  0.00           H  
HETATM   26  H10 UNL     1      -1.007  -1.018   2.517  1.00  0.00           H  
HETATM   27  H11 UNL     1      -1.520  -1.844  -0.871  1.00  0.00           H  
HETATM   28  H12 UNL     1      -0.139  -1.022  -1.651  1.00  0.00           H  
HETATM   29  H13 UNL     1       0.135  -2.613  -0.749  1.00  0.00           H  
HETATM   30  H14 UNL     1      -0.478   1.041   1.350  1.00  0.00           H  
HETATM   31  H15 UNL     1      -0.009   1.049  -0.358  1.00  0.00           H  
HETATM   32  H16 UNL     1      -2.790   0.599   2.023  1.00  0.00           H  
HETATM   33  H17 UNL     1      -5.134   0.716   1.454  1.00  0.00           H  
HETATM   34  H18 UNL     1      -5.876   0.786  -0.865  1.00  0.00           H  
HETATM   35  H19 UNL     1      -4.221   0.736  -2.676  1.00  0.00           H  
HETATM   36  H20 UNL     1      -1.828   0.618  -2.140  1.00  0.00           H  
CONECT    1    2   17   18   19
CONECT    2    3   20   21
CONECT    3    4   22   23
CONECT    4    5    5    6
CONECT    6    7
CONECT    7    8    9   10
CONECT    8   24   25   26
CONECT    9   27   28   29
CONECT   10   11   30   31
CONECT   11   12   12   16
CONECT   12   13   32
CONECT   13   14   14   33
CONECT   14   15   34
CONECT   15   16   16   35
CONECT   16   36
END

HMDB0040226
     RDKit          3D
2-Methyl-1-phenyl-2-propanyl butyrate
 36 36  0  0  0  0  0  0  0  0999 V2000
    4.2424    1.6765   -0.5473 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5863    0.2209   -0.3201 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6164   -0.4229    0.6437 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2228   -0.3635    0.1298 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0076    0.1790   -0.9797 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1844   -0.8957    0.8602 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1715   -0.8998    0.4905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9178   -1.6222    1.6033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4344   -1.6569   -0.7876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6596    0.5260    0.3620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0857    0.5977   -0.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0363    0.6267    0.9673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4009    0.6944    0.6600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8028    0.7325   -0.6374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8747    0.7049   -1.6512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5155    0.6372   -1.3277 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0521    1.9000   -1.6204 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0290    2.3638   -0.1406 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2908    1.8774   -0.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6134    0.1992    0.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5617   -0.2967   -1.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9248   -1.4663    0.8404 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332    0.1420    1.5949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8952   -1.9821    1.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3032   -2.5216    1.8516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0067   -1.0183    2.5170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5197   -1.8436   -0.8707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1395   -1.0218   -1.6515 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1349   -2.6125   -0.7492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4781    1.0414    1.3495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0087    1.0493   -0.3585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7904    0.5994    2.0233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1344    0.7163    1.4541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8764    0.7856   -0.8654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2208    0.7363   -2.6761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8276    0.6176   -2.1396 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  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  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  8 24  1  0
  8 25  1  0
  8 26  1  0
  9 27  1  0
  9 28  1  0
  9 29  1  0
 10 30  1  0
 10 31  1  0
 12 32  1  0
 13 33  1  0
 14 34  1  0
 15 35  1  0
 16 36  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-Methyl-1-phenyl-2-propanyl butyric acid	Generator
1,1-Dimethyl-2-phenylethyl butanoate	HMDB
1,1-Dimethyl-2-phenylethyl butyrate	HMDB
2-Benzyl-2-propyl butyrate	HMDB
alpha,alpha-Dimethylphenethyl alcohol, butyrate	HMDB
alpha,alpha-Dimethylphenethyl butyrate	HMDB
Benzyl dimethyl carbinyl butyrate	HMDB
Benzyl dimethylcarbinyl butyrate	HMDB
Benzyl dimethylcarbinyl N-butyrate	HMDB
Butanoic acid, 1,1-dimethyl-2-phenylethyl ester	HMDB
Butyric acid, alpha,alpha-dimethylphenethyl ester	HMDB
Dimethyl benzyl carbinyl butyrate	HMDB
Dimethyl benzyl carbinyl N-butyrate	HMDB
Dimethylbenzylcarbinyl butyrate	HMDB
DMBC Butyrate	HMDB
FEMA 2394	HMDB
2-Methyl-1-phenylpropan-2-yl butanoic acid	Generator

Chemical Formula

C₁₄H₂₀O₂

Average Molecular Weight

220.3074

Monoisotopic Molecular Weight

220.146329884

IUPAC Name

2-methyl-1-phenylpropan-2-yl butanoate

Traditional Name

2-methyl-1-phenylpropan-2-yl butanoate

CAS Registry Number

10094-34-5

SMILES

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

InChI Identifier

InChI=1S/C14H20O2/c1-4-8-13(15)16-14(2,3)11-12-9-6-5-7-10-12/h5-7,9-10H,4,8,11H2,1-3H3

InChI Key

SHSGYHAHMQLYRB-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
Fatty acid ester
Fatty acyl
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: HMDB0040226)
Cell membrane (HMDB: HMDB0040226)

Source

Exogenous

Exogenous (HMDB: HMDB0040226)

Food

Food (HMDB: HMDB0040226)

Process

Not Available

Role

Industrial application

Food and nutrition

Food additive

Flavoring agent

Flavoring Agent (HMDB: HMDB0040226)

Biological role

Nutrient (HMDB: HMDB0040226)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	253.00 to 255.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Water Solubility	5.7 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	4.082 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.012 g/L	ALOGPS
logP	4.23	ALOGPS
logP	3.78	ChemAxon
logS	-4.3	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	6	ChemAxon
Refractivity	65.07 m³·mol⁻¹	ChemAxon
Polarizability	25.53 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]+	152.401	31661259
DarkChem	[M-H]-	151.518	31661259
DeepCCS	[M+H]+	152.904	30932474
DeepCCS	[M-H]-	150.546	30932474
DeepCCS	[M-2H]-	183.969	30932474
DeepCCS	[M+Na]+	159.002	30932474
AllCCS	[M+H]+	153.0	32859911
AllCCS	[M+H-H2O]+	149.2	32859911
AllCCS	[M+NH4]+	156.5	32859911
AllCCS	[M+Na]+	157.5	32859911
AllCCS	[M-H]-	157.0	32859911
AllCCS	[M+Na-2H]-	157.7	32859911
AllCCS	[M+HCOO]-	158.5	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.	8.82 minutes	32390414
Predicted by Siyang on May 30, 2022	18.8864 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.12 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2572.8 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	624.4 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	240.1 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	352.7 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	277.7 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	862.3 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	871.9 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	75.8 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1593.5 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	591.0 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	1607.4 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	539.9 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	463.7 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	482.2 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	536.3 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.5 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-Methyl-1-phenyl-2-propanyl butyrate	CCCC(=O)OC(C)(C)CC1=CC=CC=C1	2035.5	Standard polar	33892256
2-Methyl-1-phenyl-2-propanyl butyrate	CCCC(=O)OC(C)(C)CC1=CC=CC=C1	1484.2	Standard non polar	33892256
2-Methyl-1-phenyl-2-propanyl butyrate	CCCC(=O)OC(C)(C)CC1=CC=CC=C1	1475.9	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 butyrate EI-B (Non-derivatized)	splash10-00dl-9200000000-c7d5914837406e6d5d1e	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 2-Methyl-1-phenyl-2-propanyl butyrate EI-B (Non-derivatized)	splash10-00dl-9200000000-c7d5914837406e6d5d1e	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Methyl-1-phenyl-2-propanyl butyrate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9200000000-0b7838efa8ac29639c55	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Methyl-1-phenyl-2-propanyl butyrate 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 butyrate 10V, Positive-QTOF	splash10-00e9-6980000000-ae35d4b28557f8a12c9a	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methyl-1-phenyl-2-propanyl butyrate 20V, Positive-QTOF	splash10-001i-7900000000-3b2e22eb2f46e9f85d51	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methyl-1-phenyl-2-propanyl butyrate 40V, Positive-QTOF	splash10-001l-9400000000-4a384a6854631cf9f76f	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methyl-1-phenyl-2-propanyl butyrate 10V, Negative-QTOF	splash10-014i-5890000000-17b9080616cb4230656d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methyl-1-phenyl-2-propanyl butyrate 20V, Negative-QTOF	splash10-00kk-9820000000-cba7cde061ad0e81886f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methyl-1-phenyl-2-propanyl butyrate 40V, Negative-QTOF	splash10-001l-9700000000-5067a03971f26b85186a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methyl-1-phenyl-2-propanyl butyrate 10V, Positive-QTOF	splash10-001l-7900000000-19b079995e7b2dbd8874	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methyl-1-phenyl-2-propanyl butyrate 20V, Positive-QTOF	splash10-0006-9200000000-164fe499ddd4b243f55b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methyl-1-phenyl-2-propanyl butyrate 40V, Positive-QTOF	splash10-0006-9100000000-6d7509e38c69d9880c66	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methyl-1-phenyl-2-propanyl butyrate 10V, Negative-QTOF	splash10-014i-1590000000-fc4b01190f42d60bd91b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methyl-1-phenyl-2-propanyl butyrate 20V, Negative-QTOF	splash10-06a3-9300000000-665b1465132e686f802a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methyl-1-phenyl-2-propanyl butyrate 40V, Negative-QTOF	splash10-0aou-9300000000-b05020b13eb05e50a8dd	2021-09-22	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

FDB019940

KNApSAcK ID

Not Available

Chemspider ID

23294

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

24915

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1020532

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 butyrate (HMDB0040226)

MOL for HMDB0040226 (2-Methyl-1-phenyl-2-propanyl butyrate)

3D MOL for HMDB0040226 (2-Methyl-1-phenyl-2-propanyl butyrate)

3D SDF for HMDB0040226 (2-Methyl-1-phenyl-2-propanyl butyrate)

3D-SDF for HMDB0040226 (2-Methyl-1-phenyl-2-propanyl butyrate)

PDB for HMDB0040226 (2-Methyl-1-phenyl-2-propanyl butyrate)

3D PDB for HMDB0040226 (2-Methyl-1-phenyl-2-propanyl butyrate)

SMILES for HMDB0040226 (2-Methyl-1-phenyl-2-propanyl butyrate)

INCHI for HMDB0040226 (2-Methyl-1-phenyl-2-propanyl butyrate)

Structure for HMDB0040226 (2-Methyl-1-phenyl-2-propanyl butyrate)

3D Structure for HMDB0040226 (2-Methyl-1-phenyl-2-propanyl butyrate)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra