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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 19:18:42 UTC

Update Date

2023-02-21 17:24:18 UTC

HMDB ID

HMDB0034469

Secondary Accession Numbers

HMDB34469

Metabolite Identification

Common Name

2-Phenylpropyl butyrate

Description

2-Phenylpropyl butyrate belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Based on a literature review a small amount of articles have been published on 2-Phenylpropyl butyrate.

Structure

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

HMDB0034469
     RDKit          3D
2-Phenylpropyl butyrate
 33 33  0  0  0  0  0  0  0  0999 V2000
    5.6724   -0.2633   -0.4462 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3170    0.3706   -0.1543 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3384   -0.7467    0.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9701   -0.2537    0.3390 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6491    0.9578    0.4156 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9774   -1.1988    0.5428 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3580   -0.9253    0.8278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0231   -0.1253   -0.2550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9871   -0.8745   -1.5736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4352    0.1527    0.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9629    1.4255    0.1768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2890    1.6009    0.5060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1406    0.5338    0.7629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6109   -0.7237    0.6771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2714   -0.8988    0.3444 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.2936    0.0141 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8519   -0.3783   -1.5230 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5012    0.3099    0.0292 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4412    0.9846    0.7380 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0565    1.0251   -0.9988 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2833   -1.3627   -0.8653 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6580   -1.3374    0.9290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8883   -1.8992    0.9192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5112   -0.4011    1.7922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5303    0.8449   -0.4172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3854   -0.1734   -2.3562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7095   -1.7090   -1.4989 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0393   -1.1882   -1.8036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3279    2.2791   -0.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7204    2.5839    0.5774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1884    0.6749    1.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2218   -1.5974    0.8655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9103   -1.9100    0.2919 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
  8  9  1  0
  8 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
  7 24  1  0
  8 25  1  0
  9 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
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    4.5375    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
    5.7158    3.3000    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
    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 11  1  0  0  0  0
 13  7  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>
HMDB0034469

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCC(=O)OCC(C)C1=CC=CC=C1

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

> <INCHI_KEY>
SKLXPNZDCBPHCS-UHFFFAOYSA-N

> <FORMULA>
C13H18O2

> <MOLECULAR_WEIGHT>
206.2808

> <EXACT_MASS>
206.13067982

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
23.564667617292635

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-phenylpropyl butanoate

> <ALOGPS_LOGP>
3.75

> <JCHEM_LOGP>
3.445760002333333

> <ALOGPS_LOGS>
-3.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.033929022865064

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
60.47990000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.12e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-phenylpropyl butanoate

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0034469
     RDKit          3D
2-Phenylpropyl butyrate
 33 33  0  0  0  0  0  0  0  0999 V2000
    5.6724   -0.2633   -0.4462 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3170    0.3706   -0.1543 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3384   -0.7467    0.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9701   -0.2537    0.3390 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6491    0.9578    0.4156 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9774   -1.1988    0.5428 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3580   -0.9253    0.8278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0231   -0.1253   -0.2550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9871   -0.8745   -1.5736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4352    0.1527    0.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9629    1.4255    0.1768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2890    1.6009    0.5060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1406    0.5338    0.7629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6109   -0.7237    0.6771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2714   -0.8988    0.3444 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.2936    0.0141 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8519   -0.3783   -1.5230 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5012    0.3099    0.0292 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4412    0.9846    0.7380 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0565    1.0251   -0.9988 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2833   -1.3627   -0.8653 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6580   -1.3374    0.9290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8883   -1.8992    0.9192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5112   -0.4011    1.7922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5303    0.8449   -0.4172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3854   -0.1734   -2.3562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7095   -1.7090   -1.4989 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0393   -1.1882   -1.8036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3279    2.2791   -0.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7204    2.5839    0.5774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1884    0.6749    1.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2218   -1.5974    0.8655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9103   -1.9100    0.2919 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
  8  9  1  0
  8 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
  7 24  1  0
  8 25  1  0
  9 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      12.003   8.470   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      10.669   6.160   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.003   6.930   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   15                                                       
CONECT   11    2   10   12                                                  
CONECT   12    8    9   11                                                  
CONECT   13    7   14   15                                                  
CONECT   14   13                                                            
CONECT   15   10   13                                                       
MASTER        0    0    0    0    0    0    0    0   15    0   30    0
END

COMPND    HMDB0034469
HETATM    1  C1  UNL     1       5.672  -0.263  -0.446  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.317   0.371  -0.154  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.338  -0.747   0.045  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.970  -0.254   0.339  1.00  0.00           C  
HETATM    5  O1  UNL     1       1.649   0.958   0.416  1.00  0.00           O  
HETATM    6  O2  UNL     1       0.977  -1.199   0.543  1.00  0.00           O  
HETATM    7  C5  UNL     1      -0.358  -0.925   0.828  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.023  -0.125  -0.255  1.00  0.00           C  
HETATM    9  C7  UNL     1      -0.987  -0.875  -1.574  1.00  0.00           C  
HETATM   10  C8  UNL     1      -2.435   0.153   0.092  1.00  0.00           C  
HETATM   11  C9  UNL     1      -2.963   1.426   0.177  1.00  0.00           C  
HETATM   12  C10 UNL     1      -4.289   1.601   0.506  1.00  0.00           C  
HETATM   13  C11 UNL     1      -5.141   0.534   0.763  1.00  0.00           C  
HETATM   14  C12 UNL     1      -4.611  -0.724   0.677  1.00  0.00           C  
HETATM   15  C13 UNL     1      -3.271  -0.899   0.344  1.00  0.00           C  
HETATM   16  H1  UNL     1       5.716  -1.294   0.014  1.00  0.00           H  
HETATM   17  H2  UNL     1       5.852  -0.378  -1.523  1.00  0.00           H  
HETATM   18  H3  UNL     1       6.501   0.310   0.029  1.00  0.00           H  
HETATM   19  H4  UNL     1       4.441   0.985   0.738  1.00  0.00           H  
HETATM   20  H5  UNL     1       4.057   1.025  -0.999  1.00  0.00           H  
HETATM   21  H6  UNL     1       3.283  -1.363  -0.865  1.00  0.00           H  
HETATM   22  H7  UNL     1       3.658  -1.337   0.929  1.00  0.00           H  
HETATM   23  H8  UNL     1      -0.888  -1.899   0.919  1.00  0.00           H  
HETATM   24  H9  UNL     1      -0.511  -0.401   1.792  1.00  0.00           H  
HETATM   25  H10 UNL     1      -0.530   0.845  -0.417  1.00  0.00           H  
HETATM   26  H11 UNL     1      -1.385  -0.173  -2.356  1.00  0.00           H  
HETATM   27  H12 UNL     1      -1.709  -1.709  -1.499  1.00  0.00           H  
HETATM   28  H13 UNL     1       0.039  -1.188  -1.804  1.00  0.00           H  
HETATM   29  H14 UNL     1      -2.328   2.279  -0.017  1.00  0.00           H  
HETATM   30  H15 UNL     1      -4.720   2.584   0.577  1.00  0.00           H  
HETATM   31  H16 UNL     1      -6.188   0.675   1.023  1.00  0.00           H  
HETATM   32  H17 UNL     1      -5.222  -1.597   0.866  1.00  0.00           H  
HETATM   33  H18 UNL     1      -2.910  -1.910   0.292  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   23   24
CONECT    8    9   10   25
CONECT    9   26   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

HMDB0034469
     RDKit          3D
2-Phenylpropyl butyrate
 33 33  0  0  0  0  0  0  0  0999 V2000
    5.6724   -0.2633   -0.4462 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3170    0.3706   -0.1543 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3384   -0.7467    0.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9701   -0.2537    0.3390 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6491    0.9578    0.4156 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9774   -1.1988    0.5428 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3580   -0.9253    0.8278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0231   -0.1253   -0.2550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9871   -0.8745   -1.5736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4352    0.1527    0.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9629    1.4255    0.1768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2890    1.6009    0.5060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1406    0.5338    0.7629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6109   -0.7237    0.6771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2714   -0.8988    0.3444 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.2936    0.0141 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8519   -0.3783   -1.5230 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5012    0.3099    0.0292 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4412    0.9846    0.7380 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0565    1.0251   -0.9988 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2833   -1.3627   -0.8653 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6580   -1.3374    0.9290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8883   -1.8992    0.9192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5112   -0.4011    1.7922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5303    0.8449   -0.4172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3854   -0.1734   -2.3562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7095   -1.7090   -1.4989 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0393   -1.1882   -1.8036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3279    2.2791   -0.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7204    2.5839    0.5774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1884    0.6749    1.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2218   -1.5974    0.8655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9103   -1.9100    0.2919 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
  8  9  1  0
  8 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
  7 24  1  0
  8 25  1  0
  9 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
2-Phenylpropyl butyric acid	Generator
Butanoic acid, 2-phenylpropyl ester	HMDB
FEMA 2891	HMDB
2-Phenylpropyl butanoic acid	Generator

Chemical Formula

C₁₃H₁₈O₂

Average Molecular Weight

206.2808

Monoisotopic Molecular Weight

206.13067982

IUPAC Name

2-phenylpropyl butanoate

Traditional Name

2-phenylpropyl butanoate

CAS Registry Number

80866-83-7

SMILES

CCCC(=O)OCC(C)C1=CC=CC=C1

InChI Identifier

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

InChI Key

SKLXPNZDCBPHCS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acid esters

Direct Parent

Fatty acid esters

Alternative Parents

Substituents

Fatty acid ester
Benzenoid
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

Physiological effect

Organoleptic effect

Taste

Sweet

Odor

Disposition

Biological location

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0034469)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0034469)

Source

Endogenous

Endogenous (HMDB: HMDB0034469)

Animal

Animal (HMDB: HMDB0034469)

Exogenous

Food

Food (HMDB: HMDB0034469)

Exogenous (HMDB: HMDB0034469)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0034469)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0034469)

Lipid metabolism pathway (HMDB: HMDB0034469)

Cellular process

Cell signaling (HMDB: HMDB0034469)

Biochemical process

Lipid transport (HMDB: HMDB0034469)

Role

Biological role

Energy source (HMDB: HMDB0034469)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0034469)

Food and nutrition

Food additive

Flavoring agent

Flavoring Agent (HMDB: HMDB0034469)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	268.00 to 272.00 °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	3.671 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.021 g/L	ALOGPS
logP	3.75	ALOGPS
logP	3.45	ChemAxon
logS	-4	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	60.48 m³·mol⁻¹	ChemAxon
Polarizability	23.56 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]+	148.199	31661259
DarkChem	[M-H]-	145.673	31661259
DeepCCS	[M+H]+	147.678	30932474
DeepCCS	[M-H]-	145.078	30932474
DeepCCS	[M-2H]-	180.845	30932474
DeepCCS	[M+Na]+	156.383	30932474
AllCCS	[M+H]+	148.4	32859911
AllCCS	[M+H-H2O]+	144.5	32859911
AllCCS	[M+NH4]+	152.0	32859911
AllCCS	[M+Na]+	153.0	32859911
AllCCS	[M-H]-	152.4	32859911
AllCCS	[M+Na-2H]-	153.2	32859911
AllCCS	[M+HCOO]-	154.1	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.	8.4 minutes	32390414
Predicted by Siyang on May 30, 2022	17.9052 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.43 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	25.1 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2492.0 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	595.6 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	232.1 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	356.7 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	376.0 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	782.7 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	773.9 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	89.8 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1579.4 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	573.1 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	1565.9 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	487.7 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	445.7 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	456.7 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	491.3 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	9.4 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-Phenylpropyl butyrate	CCCC(=O)OCC(C)C1=CC=CC=C1	1946.9	Standard polar	33892256
2-Phenylpropyl butyrate	CCCC(=O)OCC(C)C1=CC=CC=C1	1421.9	Standard non polar	33892256
2-Phenylpropyl butyrate	CCCC(=O)OCC(C)C1=CC=CC=C1	1512.6	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 - 2-Phenylpropyl butyrate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-5900000000-fccab76b563e7fdbf0d9	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Phenylpropyl butyrate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Phenylpropyl 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-Phenylpropyl butyrate 10V, Positive-QTOF	splash10-0aor-4960000000-f886187f46aa3729e0dd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Phenylpropyl butyrate 20V, Positive-QTOF	splash10-014i-7900000000-e1c6a0a7feeb2a82bc58	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Phenylpropyl butyrate 40V, Positive-QTOF	splash10-0gbc-7900000000-27c965f491cfa021d7a6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Phenylpropyl butyrate 10V, Negative-QTOF	splash10-0aor-8390000000-8612ffd30c0715ffa20e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Phenylpropyl butyrate 20V, Negative-QTOF	splash10-0670-9410000000-c11d4a80c87a91515022	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Phenylpropyl butyrate 40V, Negative-QTOF	splash10-05ox-9200000000-8cb75198561e51792ba1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Phenylpropyl butyrate 10V, Positive-QTOF	splash10-0aor-3910000000-1efa5d8c856d34675ba3	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Phenylpropyl butyrate 20V, Positive-QTOF	splash10-014l-7900000000-436ee4d5198e6c2bc063	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Phenylpropyl butyrate 40V, Positive-QTOF	splash10-0693-6900000000-6172bc9ef78727cc5ae6	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Phenylpropyl butyrate 10V, Negative-QTOF	splash10-000i-9110000000-a2bad12b53f6f5cccf5e	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Phenylpropyl butyrate 20V, Negative-QTOF	splash10-000i-9000000000-00a01e01f8a9d21313d5	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Phenylpropyl butyrate 40V, Negative-QTOF	splash10-00ou-9000000000-e2bea68670606cd597c2	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

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

FDB012879

KNApSAcK ID

Not Available

Chemspider ID

500978

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

576263

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1033791

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for 2-Phenylpropyl butyrate (HMDB0034469)

MOL for HMDB0034469 (2-Phenylpropyl butyrate)

3D MOL for HMDB0034469 (2-Phenylpropyl butyrate)

3D SDF for HMDB0034469 (2-Phenylpropyl butyrate)

3D-SDF for HMDB0034469 (2-Phenylpropyl butyrate)

PDB for HMDB0034469 (2-Phenylpropyl butyrate)

3D PDB for HMDB0034469 (2-Phenylpropyl butyrate)

SMILES for HMDB0034469 (2-Phenylpropyl butyrate)

INCHI for HMDB0034469 (2-Phenylpropyl butyrate)

Structure for HMDB0034469 (2-Phenylpropyl butyrate)

3D Structure for HMDB0034469 (2-Phenylpropyl butyrate)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra