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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 19:18:53 UTC

Update Date

2023-02-21 17:24:18 UTC

HMDB ID

HMDB0034472

Secondary Accession Numbers

HMDB34472

Metabolite Identification

Common Name

3-Phenylpropyl 2-methylpropanoate

Description

3-Phenylpropyl 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. 3-Phenylpropyl 2-methylpropanoate is a sweet, balsam, and bitter tasting compound. Based on a literature review very few articles have been published on 3-Phenylpropyl 2-methylpropanoate.

Structure

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

HMDB0034472
     RDKit          3D
3-Phenylpropyl 2-methylpropanoate
 33 33  0  0  0  0  0  0  0  0999 V2000
    2.6358    1.9225    0.2549 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1964    1.0157   -0.8009 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5040    0.4329   -0.3239 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2376   -0.1185   -0.9924 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7123   -0.3092   -2.1188 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8988   -0.9780    0.0286 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0140   -2.0564   -0.0694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3901   -1.6254   -0.4708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8614   -0.6686    0.6146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2318   -0.1707    0.3388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3243   -0.8604    0.8236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6283   -0.4446    0.5987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8693    0.7015   -0.1364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7809    1.3905   -0.6207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4749    0.9735   -0.3950 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1969    1.3218    1.0746 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5098    2.4676    0.7075 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9095    2.6407   -0.1338 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3552    1.5206   -1.7563 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4672    0.3150    0.7810 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3757    1.0625   -0.5458 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6273   -0.6063   -0.7242 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3751   -2.8368   -0.7981 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9467   -2.5819    0.9001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0691   -2.5013   -0.5132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3679   -1.0822   -1.4258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1130    0.1624    0.6299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7897   -1.1656    1.6108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1123   -1.7693    1.4059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4455   -1.0324    1.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8803    1.0551   -0.3311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9709    2.2831   -1.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6527    1.5421   -0.7920 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
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  3 22  1  0
  7 23  1  0
  7 24  1  0
  8 25  1  0
  8 26  1  0
  9 27  1  0
  9 28  1  0
 11 29  1  0
 12 30  1  0
 13 31  1  0
 14 32  1  0
 15 33  1  0
M  END


  Mrv0541 05061307502D          

 15 15  0  0  0  0            999 V2000
    5.7158    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    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    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    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
    4.2868    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  2  0  0  0  0
  9  6  1  0  0  0  0
 10  6  1  0  0  0  0
 11  1  1  0  0  0  0
 11  2  1  0  0  0  0
 12  7  2  0  0  0  0
 12  8  1  0  0  0  0
 12  9  1  0  0  0  0
 13 11  1  0  0  0  0
 14 13  2  0  0  0  0
 15 10  1  0  0  0  0
 15 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034472

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)C(=O)OCCCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H18O2/c1-11(2)13(14)15-10-6-9-12-7-4-3-5-8-12/h3-5,7-8,11H,6,9-10H2,1-2H3

> <INCHI_KEY>
VBTAKMZSMFMLGT-UHFFFAOYSA-N

> <FORMULA>
C13H18O2

> <MOLECULAR_WEIGHT>
206.2808

> <EXACT_MASS>
206.13067982

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
24.279869524044745

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-phenylpropyl 2-methylpropanoate

> <ALOGPS_LOGP>
3.71

> <JCHEM_LOGP>
3.623773454333333

> <ALOGPS_LOGS>
-4.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.065527919190701

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
60.582800000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.92e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-phenylpropyl 2-methylpropanoate

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0034472
     RDKit          3D
3-Phenylpropyl 2-methylpropanoate
 33 33  0  0  0  0  0  0  0  0999 V2000
    2.6358    1.9225    0.2549 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1964    1.0157   -0.8009 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5040    0.4329   -0.3239 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2376   -0.1185   -0.9924 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7123   -0.3092   -2.1188 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8988   -0.9780    0.0286 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0140   -2.0564   -0.0694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3901   -1.6254   -0.4708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8614   -0.6686    0.6146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2318   -0.1707    0.3388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3243   -0.8604    0.8236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6283   -0.4446    0.5987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8693    0.7015   -0.1364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7809    1.3905   -0.6207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4749    0.9735   -0.3950 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1969    1.3218    1.0746 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5098    2.4676    0.7075 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9095    2.6407   -0.1338 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3552    1.5206   -1.7563 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4672    0.3150    0.7810 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3757    1.0625   -0.5458 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6273   -0.6063   -0.7242 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3751   -2.8368   -0.7981 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9467   -2.5819    0.9001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0691   -2.5013   -0.5132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3679   -1.0822   -1.4258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1130    0.1624    0.6299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7897   -1.1656    1.6108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1123   -1.7693    1.4059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4455   -1.0324    1.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8803    1.0551   -0.3311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9709    2.2831   -1.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6527    1.5421   -0.7920 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
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  3 22  1  0
  7 23  1  0
  7 24  1  0
  8 25  1  0
  8 26  1  0
  9 27  1  0
  9 28  1  0
 11 29  1  0
 12 30  1  0
 13 31  1  0
 14 32  1  0
 15 33  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   5.390   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334   5.390   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334   5.390   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667   3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.335   3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.002   3.080   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       8.002   1.540   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
CONECT    1   11                                                            
CONECT    2   11                                                            
CONECT    3    4    5                                                       
CONECT    4    3    7                                                       
CONECT    5    3    8                                                       
CONECT    6    9   10                                                       
CONECT    7    4   12                                                       
CONECT    8    5   12                                                       
CONECT    9    6   12                                                       
CONECT   10    6   15                                                       
CONECT   11    1    2   13                                                  
CONECT   12    7    8    9                                                  
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15   10   13                                                       
MASTER        0    0    0    0    0    0    0    0   15    0   30    0
END

COMPND    HMDB0034472
HETATM    1  C1  UNL     1       2.636   1.922   0.255  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.196   1.016  -0.801  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.504   0.433  -0.324  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.238  -0.118  -0.992  1.00  0.00           C  
HETATM    5  O1  UNL     1       1.712  -0.309  -2.119  1.00  0.00           O  
HETATM    6  O2  UNL     1       1.899  -0.978   0.029  1.00  0.00           O  
HETATM    7  C5  UNL     1       1.014  -2.056  -0.069  1.00  0.00           C  
HETATM    8  C6  UNL     1      -0.390  -1.625  -0.471  1.00  0.00           C  
HETATM    9  C7  UNL     1      -0.861  -0.669   0.615  1.00  0.00           C  
HETATM   10  C8  UNL     1      -2.232  -0.171   0.339  1.00  0.00           C  
HETATM   11  C9  UNL     1      -3.324  -0.860   0.824  1.00  0.00           C  
HETATM   12  C10 UNL     1      -4.628  -0.445   0.599  1.00  0.00           C  
HETATM   13  C11 UNL     1      -4.869   0.701  -0.136  1.00  0.00           C  
HETATM   14  C12 UNL     1      -3.781   1.391  -0.621  1.00  0.00           C  
HETATM   15  C13 UNL     1      -2.475   0.973  -0.395  1.00  0.00           C  
HETATM   16  H1  UNL     1       2.197   1.322   1.075  1.00  0.00           H  
HETATM   17  H2  UNL     1       3.510   2.468   0.707  1.00  0.00           H  
HETATM   18  H3  UNL     1       1.909   2.641  -0.134  1.00  0.00           H  
HETATM   19  H4  UNL     1       3.355   1.521  -1.756  1.00  0.00           H  
HETATM   20  H5  UNL     1       4.467   0.315   0.781  1.00  0.00           H  
HETATM   21  H6  UNL     1       5.376   1.062  -0.546  1.00  0.00           H  
HETATM   22  H7  UNL     1       4.627  -0.606  -0.724  1.00  0.00           H  
HETATM   23  H8  UNL     1       1.375  -2.837  -0.798  1.00  0.00           H  
HETATM   24  H9  UNL     1       0.947  -2.582   0.900  1.00  0.00           H  
HETATM   25  H10 UNL     1      -1.069  -2.501  -0.513  1.00  0.00           H  
HETATM   26  H11 UNL     1      -0.368  -1.082  -1.426  1.00  0.00           H  
HETATM   27  H12 UNL     1      -0.113   0.162   0.630  1.00  0.00           H  
HETATM   28  H13 UNL     1      -0.790  -1.166   1.611  1.00  0.00           H  
HETATM   29  H14 UNL     1      -3.112  -1.769   1.406  1.00  0.00           H  
HETATM   30  H15 UNL     1      -5.446  -1.032   1.008  1.00  0.00           H  
HETATM   31  H16 UNL     1      -5.880   1.055  -0.331  1.00  0.00           H  
HETATM   32  H17 UNL     1      -3.971   2.283  -1.193  1.00  0.00           H  
HETATM   33  H18 UNL     1      -1.653   1.542  -0.792  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3    4   19
CONECT    3   20   21   22
CONECT    4    5    5    6
CONECT    6    7
CONECT    7    8   23   24
CONECT    8    9   25   26
CONECT    9   10   27   28
CONECT   10   11   11   15
CONECT   11   12   29
CONECT   12   13   13   30
CONECT   13   14   31
CONECT   14   15   15   32
CONECT   15   33
END

HMDB0034472
     RDKit          3D
3-Phenylpropyl 2-methylpropanoate
 33 33  0  0  0  0  0  0  0  0999 V2000
    2.6358    1.9225    0.2549 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1964    1.0157   -0.8009 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5040    0.4329   -0.3239 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2376   -0.1185   -0.9924 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7123   -0.3092   -2.1188 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8988   -0.9780    0.0286 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0140   -2.0564   -0.0694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3901   -1.6254   -0.4708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8614   -0.6686    0.6146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2318   -0.1707    0.3388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3243   -0.8604    0.8236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6283   -0.4446    0.5987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8693    0.7015   -0.1364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7809    1.3905   -0.6207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4749    0.9735   -0.3950 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1969    1.3218    1.0746 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5098    2.4676    0.7075 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9095    2.6407   -0.1338 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3552    1.5206   -1.7563 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4672    0.3150    0.7810 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3757    1.0625   -0.5458 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6273   -0.6063   -0.7242 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3751   -2.8368   -0.7981 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9467   -2.5819    0.9001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0691   -2.5013   -0.5132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3679   -1.0822   -1.4258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1130    0.1624    0.6299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7897   -1.1656    1.6108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1123   -1.7693    1.4059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4455   -1.0324    1.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8803    1.0551   -0.3311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9709    2.2831   -1.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6527    1.5421   -0.7920 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
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  3 22  1  0
  7 23  1  0
  7 24  1  0
  8 25  1  0
  8 26  1  0
  9 27  1  0
  9 28  1  0
 11 29  1  0
 12 30  1  0
 13 31  1  0
 14 32  1  0
 15 33  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3-Phenylpropyl 2-methylpropanoic acid	Generator
3-Phenylpropyl isobutyrate	HMDB
Aspulvinone H	HMDB
beta-Phenylpropyl 2-methylpropanoate	HMDB
FEMA 2893	HMDB
Hydrocinnamyl 2-methylpropanoate	HMDB
Hydrocinnamyl isobutyrate	HMDB
Isobutyric acid, 3-phenylpropyl ester	HMDB
Phenylpropyl iso-butyrate	HMDB
Phenylpropyl isobutyrate	HMDB
Propanoic acid, 2-methyl-, 3-phenylpropyl ester	HMDB

Chemical Formula

C₁₃H₁₈O₂

Average Molecular Weight

206.2808

Monoisotopic Molecular Weight

206.13067982

IUPAC Name

3-phenylpropyl 2-methylpropanoate

Traditional Name

3-phenylpropyl 2-methylpropanoate

CAS Registry Number

103-58-2

SMILES

CC(C)C(=O)OCCCC1=CC=CC=C1

InChI Identifier

InChI=1S/C13H18O2/c1-11(2)13(14)15-10-6-9-12-7-4-3-5-8-12/h3-5,7-8,11H,6,9-10H2,1-2H3

InChI Key

VBTAKMZSMFMLGT-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Not Available

Direct Parent

Benzene and substituted derivatives

Alternative Parents

Substituents

Monocyclic benzene moiety
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Cellular substructure

Membrane (HMDB: HMDB0034472)
Cell membrane (HMDB: HMDB0034472)

Source

Exogenous

Exogenous (HMDB: HMDB0034472)

Food

Food (HMDB: HMDB0034472)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0034472)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	282.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Water Solubility	16.47 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	3.710 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.019 g/L	ALOGPS
logP	3.71	ALOGPS
logP	3.62	ChemAxon
logS	-4	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	60.58 m³·mol⁻¹	ChemAxon
Polarizability	24.28 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]+	150.413	31661259
DarkChem	[M-H]-	147.259	31661259
DeepCCS	[M+H]+	146.991	30932474
DeepCCS	[M-H]-	144.201	30932474
DeepCCS	[M-2H]-	180.422	30932474
DeepCCS	[M+Na]+	155.96	30932474
AllCCS	[M+H]+	147.1	32859911
AllCCS	[M+H-H2O]+	143.2	32859911
AllCCS	[M+NH4]+	150.7	32859911
AllCCS	[M+Na]+	151.8	32859911
AllCCS	[M-H]-	152.4	32859911
AllCCS	[M+Na-2H]-	153.1	32859911
AllCCS	[M+HCOO]-	153.9	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.	8.63 minutes	32390414
Predicted by Siyang on May 30, 2022	16.809 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.33 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	24.7 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2531.9 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	562.5 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	204.8 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	311.9 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	308.1 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	744.8 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	832.4 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	91.2 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1443.9 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	584.5 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	1555.3 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	434.3 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	449.0 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	402.9 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	425.3 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	8.7 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3-Phenylpropyl 2-methylpropanoate	CC(C)C(=O)OCCCC1=CC=CC=C1	2030.0	Standard polar	33892256
3-Phenylpropyl 2-methylpropanoate	CC(C)C(=O)OCCCC1=CC=CC=C1	1448.9	Standard non polar	33892256
3-Phenylpropyl 2-methylpropanoate	CC(C)C(=O)OCCCC1=CC=CC=C1	1515.8	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - 3-Phenylpropyl 2-methylpropanoate EI-B (Non-derivatized)	splash10-014i-6900000000-1f95902461c802bf7017	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 3-Phenylpropyl 2-methylpropanoate EI-B (Non-derivatized)	splash10-014i-6900000000-1f95902461c802bf7017	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Phenylpropyl 2-methylpropanoate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9200000000-a6ac232e11eec7f27c46	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Phenylpropyl 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 - 3-Phenylpropyl 2-methylpropanoate 10V, Positive-QTOF	splash10-0a4i-5490000000-e09370fa6dd118fcafe3	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Phenylpropyl 2-methylpropanoate 20V, Positive-QTOF	splash10-01bc-9810000000-f88c6fc363c3a3b02380	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Phenylpropyl 2-methylpropanoate 40V, Positive-QTOF	splash10-006x-9100000000-479fa1792387f5fa8990	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Phenylpropyl 2-methylpropanoate 10V, Negative-QTOF	splash10-0a4i-3190000000-fca20ae7c72f77e85518	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Phenylpropyl 2-methylpropanoate 20V, Negative-QTOF	splash10-000i-9120000000-310884044c652088664a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Phenylpropyl 2-methylpropanoate 40V, Negative-QTOF	splash10-00kr-9100000000-feb06e8e0731d837daa4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Phenylpropyl 2-methylpropanoate 10V, Positive-QTOF	splash10-00kf-9800000000-9a2e3ce8a57abba6b12f	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Phenylpropyl 2-methylpropanoate 20V, Positive-QTOF	splash10-00kf-9600000000-3eb610afdf879ff80e3f	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Phenylpropyl 2-methylpropanoate 40V, Positive-QTOF	splash10-0006-9100000000-a978863c926ea22a3ff8	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Phenylpropyl 2-methylpropanoate 10V, Negative-QTOF	splash10-0a4i-3290000000-0edd21d478a65cbc6acf	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Phenylpropyl 2-methylpropanoate 20V, Negative-QTOF	splash10-0079-9200000000-2aa2c67b92dc535668e8	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Phenylpropyl 2-methylpropanoate 40V, Negative-QTOF	splash10-00di-9000000000-cc512516c21cde644ee4	2021-09-25	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-04	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

7662

PDB ID

Not Available

ChEBI ID

17099

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 3-Phenylpropyl 2-methylpropanoate (HMDB0034472)

MOL for HMDB0034472 (3-Phenylpropyl 2-methylpropanoate)

3D MOL for HMDB0034472 (3-Phenylpropyl 2-methylpropanoate)

3D SDF for HMDB0034472 (3-Phenylpropyl 2-methylpropanoate)

3D-SDF for HMDB0034472 (3-Phenylpropyl 2-methylpropanoate)

PDB for HMDB0034472 (3-Phenylpropyl 2-methylpropanoate)

3D PDB for HMDB0034472 (3-Phenylpropyl 2-methylpropanoate)

SMILES for HMDB0034472 (3-Phenylpropyl 2-methylpropanoate)

INCHI for HMDB0034472 (3-Phenylpropyl 2-methylpropanoate)

Structure for HMDB0034472 (3-Phenylpropyl 2-methylpropanoate)

3D Structure for HMDB0034472 (3-Phenylpropyl 2-methylpropanoate)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra