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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 21:31:40 UTC

Update Date

2023-02-21 17:25:21 UTC

HMDB ID

HMDB0036391

Secondary Accession Numbers

HMDB36391

Metabolite Identification

Common Name

alpha-Methylphenethyl butyrate

Description

alpha-Methylphenethyl butyrate belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety. Based on a literature review very few articles have been published on alpha-Methylphenethyl butyrate.

Structure

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

HMDB0036391
     RDKit          3D
alpha-Methylphenethyl butyrate
 33 33  0  0  0  0  0  0  0  0999 V2000
    4.4352    2.0612   -0.1260 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4657    1.0011   -0.5532 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0553    1.4031   -0.0905 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1460    0.3180   -0.5417 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7549    0.3575   -1.7405 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7033   -0.7129    0.2362 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1591   -1.6955   -0.2836 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5838   -3.0381   -0.1666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4305   -1.8542    0.4846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2685   -0.6569    0.5632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1356    0.2732    1.6000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9573    1.3518    1.5880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9105    1.5595    0.5961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0402    0.6396   -0.4272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2135   -0.4670   -0.4351 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1901    1.5909    0.5495 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9621    2.4550   -1.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9515    2.8859    0.4486 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4514    0.8798   -1.6385 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7313   -0.0017   -0.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8099    2.3493   -0.6340 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0366    1.5396    1.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3744   -1.4688   -1.3317 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0905   -3.2162   -1.1367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0897   -3.8589    0.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3701   -2.9853    0.6124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0137   -2.6639   -0.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2268   -2.2467    1.5203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3868    0.0547    2.3270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8823    2.0849    2.3655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5424    2.4405    0.6360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7802    0.8053   -1.1934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3260   -1.1849   -1.2480 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
  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
  2 20  1  0
  3 21  1  0
  3 22  1  0
  7 23  1  0
  8 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 05061309072D          

 15 15  0  0  0  0            999 V2000
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  7  3  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  2  0  0  0  0
 11  2  1  0  0  0  0
 11 10  1  0  0  0  0
 12  8  2  0  0  0  0
 12  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13  7  1  0  0  0  0
 14 13  2  0  0  0  0
 15 11  1  0  0  0  0
 15 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036391

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C13H18O2/c1-3-7-13(14)15-11(2)10-12-8-5-4-6-9-12/h4-6,8-9,11H,3,7,10H2,1-2H3

> <INCHI_KEY>
ANJRGSHRMWLHFZ-UHFFFAOYSA-N

> <FORMULA>
C13H18O2

> <MOLECULAR_WEIGHT>
206.2808

> <EXACT_MASS>
206.13067982

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
23.804844439922707

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.70

> <JCHEM_LOGP>
3.497362200666666

> <ALOGPS_LOGS>
-3.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.041502665275157

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
60.42710000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.86e-02 g/l

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

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0036391
     RDKit          3D
alpha-Methylphenethyl butyrate
 33 33  0  0  0  0  0  0  0  0999 V2000
    4.4352    2.0612   -0.1260 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4657    1.0011   -0.5532 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0553    1.4031   -0.0905 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1460    0.3180   -0.5417 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7549    0.3575   -1.7405 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7033   -0.7129    0.2362 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1591   -1.6955   -0.2836 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5838   -3.0381   -0.1666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4305   -1.8542    0.4846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2685   -0.6569    0.5632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1356    0.2732    1.6000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9573    1.3518    1.5880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9105    1.5595    0.5961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0402    0.6396   -0.4272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2135   -0.4670   -0.4351 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1901    1.5909    0.5495 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9621    2.4550   -1.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9515    2.8859    0.4486 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4514    0.8798   -1.6385 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7313   -0.0017   -0.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8099    2.3493   -0.6340 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0366    1.5396    1.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3744   -1.4688   -1.3317 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0905   -3.2162   -1.1367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0897   -3.8589    0.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3701   -2.9853    0.6124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0137   -2.6639   -0.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2268   -2.2467    1.5203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3868    0.0547    2.3270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8823    2.0849    2.3655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5424    2.4405    0.6360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7802    0.8053   -1.1934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3260   -1.1849   -1.2480 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
  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
  2 20  1  0
  3 21  1  0
  3 22  1  0
  7 23  1  0
  8 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       4.001   6.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      16.004   4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      16.004   6.160   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      14.671   3.850   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      14.671   6.930   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      13.337   4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.003   6.930   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.669   6.160   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.337   6.160   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       8.002   4.620   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       9.336   6.930   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2   11                                                            
CONECT    3    1    7                                                       
CONECT    4    5    6                                                       
CONECT    5    4    8                                                       
CONECT    6    4    9                                                       
CONECT    7    3   13                                                       
CONECT    8    5   12                                                       
CONECT    9    6   12                                                       
CONECT   10   11   12                                                       
CONECT   11    2   10   15                                                  
CONECT   12    8    9   10                                                  
CONECT   13    7   14   15                                                  
CONECT   14   13                                                            
CONECT   15   11   13                                                       
MASTER        0    0    0    0    0    0    0    0   15    0   30    0
END

COMPND    HMDB0036391
HETATM    1  C1  UNL     1       4.435   2.061  -0.126  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.466   1.001  -0.553  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.055   1.403  -0.090  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.146   0.318  -0.542  1.00  0.00           C  
HETATM    5  O1  UNL     1       0.755   0.358  -1.740  1.00  0.00           O  
HETATM    6  O2  UNL     1       0.703  -0.713   0.236  1.00  0.00           O  
HETATM    7  C5  UNL     1      -0.159  -1.695  -0.284  1.00  0.00           C  
HETATM    8  C6  UNL     1       0.584  -3.038  -0.167  1.00  0.00           C  
HETATM    9  C7  UNL     1      -1.430  -1.854   0.485  1.00  0.00           C  
HETATM   10  C8  UNL     1      -2.269  -0.657   0.563  1.00  0.00           C  
HETATM   11  C9  UNL     1      -2.136   0.273   1.600  1.00  0.00           C  
HETATM   12  C10 UNL     1      -2.957   1.352   1.588  1.00  0.00           C  
HETATM   13  C11 UNL     1      -3.910   1.559   0.596  1.00  0.00           C  
HETATM   14  C12 UNL     1      -4.040   0.640  -0.427  1.00  0.00           C  
HETATM   15  C13 UNL     1      -3.213  -0.467  -0.435  1.00  0.00           C  
HETATM   16  H1  UNL     1       5.190   1.591   0.549  1.00  0.00           H  
HETATM   17  H2  UNL     1       4.962   2.455  -1.024  1.00  0.00           H  
HETATM   18  H3  UNL     1       3.951   2.886   0.449  1.00  0.00           H  
HETATM   19  H4  UNL     1       3.451   0.880  -1.639  1.00  0.00           H  
HETATM   20  H5  UNL     1       3.731  -0.002  -0.113  1.00  0.00           H  
HETATM   21  H6  UNL     1       1.810   2.349  -0.634  1.00  0.00           H  
HETATM   22  H7  UNL     1       2.037   1.540   1.007  1.00  0.00           H  
HETATM   23  H8  UNL     1      -0.374  -1.469  -1.332  1.00  0.00           H  
HETATM   24  H9  UNL     1       1.091  -3.216  -1.137  1.00  0.00           H  
HETATM   25  H10 UNL     1      -0.090  -3.859   0.108  1.00  0.00           H  
HETATM   26  H11 UNL     1       1.370  -2.985   0.612  1.00  0.00           H  
HETATM   27  H12 UNL     1      -2.014  -2.664  -0.003  1.00  0.00           H  
HETATM   28  H13 UNL     1      -1.227  -2.247   1.520  1.00  0.00           H  
HETATM   29  H14 UNL     1      -1.387   0.055   2.327  1.00  0.00           H  
HETATM   30  H15 UNL     1      -2.882   2.085   2.366  1.00  0.00           H  
HETATM   31  H16 UNL     1      -4.542   2.440   0.636  1.00  0.00           H  
HETATM   32  H17 UNL     1      -4.780   0.805  -1.193  1.00  0.00           H  
HETATM   33  H18 UNL     1      -3.326  -1.185  -1.248  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3   19   20
CONECT    3    4   21   22
CONECT    4    5    5    6
CONECT    6    7
CONECT    7    8    9   23
CONECT    8   24   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

HMDB0036391
     RDKit          3D
alpha-Methylphenethyl butyrate
 33 33  0  0  0  0  0  0  0  0999 V2000
    4.4352    2.0612   -0.1260 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4657    1.0011   -0.5532 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0553    1.4031   -0.0905 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1460    0.3180   -0.5417 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7549    0.3575   -1.7405 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7033   -0.7129    0.2362 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1591   -1.6955   -0.2836 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5838   -3.0381   -0.1666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4305   -1.8542    0.4846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2685   -0.6569    0.5632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1356    0.2732    1.6000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9573    1.3518    1.5880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9105    1.5595    0.5961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0402    0.6396   -0.4272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2135   -0.4670   -0.4351 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1901    1.5909    0.5495 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9621    2.4550   -1.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9515    2.8859    0.4486 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4514    0.8798   -1.6385 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7313   -0.0017   -0.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8099    2.3493   -0.6340 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0366    1.5396    1.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3744   -1.4688   -1.3317 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0905   -3.2162   -1.1367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0897   -3.8589    0.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3701   -2.9853    0.6124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0137   -2.6639   -0.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2268   -2.2467    1.5203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3868    0.0547    2.3270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8823    2.0849    2.3655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5424    2.4405    0.6360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7802    0.8053   -1.1934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3260   -1.1849   -1.2480 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
  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
  2 20  1  0
  3 21  1  0
  3 22  1  0
  7 23  1  0
  8 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
a-Methylphenethyl butyrate	Generator
a-Methylphenethyl butyric acid	Generator
alpha-Methylphenethyl butyric acid	Generator
Α-methylphenethyl butyrate	Generator
Α-methylphenethyl butyric acid	Generator
FEMA 3197	HMDB
1-Phenylpropan-2-yl butanoic acid	Generator

Chemical Formula

C₁₃H₁₈O₂

Average Molecular Weight

206.2808

Monoisotopic Molecular Weight

206.13067982

IUPAC Name

1-phenylpropan-2-yl butanoate

Traditional Name

1-phenylpropan-2-yl butanoate

CAS Registry Number

68922-11-2

SMILES

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

InChI Identifier

InChI=1S/C13H18O2/c1-3-7-13(14)15-11(2)10-12-8-5-4-6-9-12/h4-6,8-9,11H,3,7,10H2,1-2H3

InChI Key

ANJRGSHRMWLHFZ-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

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Source

Endogenous

Endogenous (HMDB: HMDB0036391)

Exogenous

Food

Food (HMDB: HMDB0036391)

Exogenous (HMDB: HMDB0036391)

Process

Naturally occurring process

Biological process

Cellular process

Cell signaling (HMDB: HMDB0036391)

Role

Biological role

Energy source (HMDB: HMDB0036391)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0036391)

Food and nutrition

Food additive

Flavoring agent

Flavoring Agent (HMDB: HMDB0036391)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	138.00 to 140.00 °C. @ 10.00 mm Hg	The Good Scents Company Information System
Water Solubility	16.47 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	3.709 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.029 g/L	ALOGPS
logP	3.7	ALOGPS
logP	3.5	ChemAxon
logS	-3.9	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	60.43 m³·mol⁻¹	ChemAxon
Polarizability	23.8 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]+	148.547	31661259
DarkChem	[M-H]-	147.239	31661259
DeepCCS	[M+H]+	147.424	30932474
DeepCCS	[M-H]-	144.79	30932474
DeepCCS	[M-2H]-	180.592	30932474
DeepCCS	[M+Na]+	156.13	30932474
AllCCS	[M+H]+	149.9	32859911
AllCCS	[M+H-H2O]+	146.0	32859911
AllCCS	[M+NH4]+	153.5	32859911
AllCCS	[M+Na]+	154.6	32859911
AllCCS	[M-H]-	152.7	32859911
AllCCS	[M+Na-2H]-	153.4	32859911
AllCCS	[M+HCOO]-	154.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
alpha-Methylphenethyl butyrate	CCCC(=O)OC(C)CC1=CC=CC=C1	1989.6	Standard polar	33892256
alpha-Methylphenethyl butyrate	CCCC(=O)OC(C)CC1=CC=CC=C1	1424.0	Standard non polar	33892256
alpha-Methylphenethyl butyrate	CCCC(=O)OC(C)CC1=CC=CC=C1	1452.7	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - alpha-Methylphenethyl butyrate GC-MS (Non-derivatized) - 70eV, Positive	splash10-00kf-9300000000-df50d1bea3848ef331f6	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - alpha-Methylphenethyl butyrate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - alpha-Methylphenethyl 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 - alpha-Methylphenethyl butyrate 10V, Positive-QTOF	splash10-0aor-5960000000-ac9d8e35e195c1cfbde5	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Methylphenethyl butyrate 20V, Positive-QTOF	splash10-014i-5900000000-ce951a8056259a607747	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Methylphenethyl butyrate 40V, Positive-QTOF	splash10-00kf-9400000000-557dc0a93253685610ba	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Methylphenethyl butyrate 10V, Negative-QTOF	splash10-0ap0-5890000000-f2b2d8363b4f528933ff	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Methylphenethyl butyrate 20V, Negative-QTOF	splash10-000i-9820000000-3b982afc0fd3a0e6a3fb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Methylphenethyl butyrate 40V, Negative-QTOF	splash10-014u-9300000000-5d8c8e758703777ba0f3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Methylphenethyl butyrate 10V, Negative-QTOF	splash10-014i-5920000000-12b4a119f93c4c2db1e3	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Methylphenethyl butyrate 20V, Negative-QTOF	splash10-00kf-9600000000-b68ed6f78d0c1cff34e0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Methylphenethyl butyrate 40V, Negative-QTOF	splash10-0006-9100000000-5a359971ca7c7ecbd91d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Methylphenethyl butyrate 10V, Positive-QTOF	splash10-014i-3900000000-644aad6cefa1c2719991	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Methylphenethyl butyrate 20V, Positive-QTOF	splash10-00kf-9500000000-39da0c8aa494014321ff	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Methylphenethyl butyrate 40V, Positive-QTOF	splash10-0006-9100000000-bb233978d752e8724e75	2021-09-22	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

Extracellular
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

FDB015269

KNApSAcK ID

Not Available

Chemspider ID

14630605

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

19857768

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1035451

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 alpha-Methylphenethyl butyrate (HMDB0036391)

MOL for HMDB0036391 (alpha-Methylphenethyl butyrate)

3D MOL for HMDB0036391 (alpha-Methylphenethyl butyrate)

3D SDF for HMDB0036391 (alpha-Methylphenethyl butyrate)

3D-SDF for HMDB0036391 (alpha-Methylphenethyl butyrate)

PDB for HMDB0036391 (alpha-Methylphenethyl butyrate)

3D PDB for HMDB0036391 (alpha-Methylphenethyl butyrate)

SMILES for HMDB0036391 (alpha-Methylphenethyl butyrate)

INCHI for HMDB0036391 (alpha-Methylphenethyl butyrate)

Structure for HMDB0036391 (alpha-Methylphenethyl butyrate)

3D Structure for HMDB0036391 (alpha-Methylphenethyl butyrate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra