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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:58:10 UTC

Update Date

2022-03-07 02:55:28 UTC

HMDB ID

HMDB0037710

Secondary Accession Numbers

HMDB37710

Metabolite Identification

Common Name

4-Methylphenyl octanoate

Description

4-Methylphenyl octanoate belongs to the class of organic compounds known as phenol esters. These are aromatic compounds containing a benzene ring substituted by a hydroxyl group and an ester group. 4-Methylphenyl octanoate is an animal, fecal, and green tasting compound. Based on a literature review very few articles have been published on 4-Methylphenyl octanoate.

Structure

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

HMDB0037710
     RDKit          3D
4-Methylphenyl octanoate
 39 39  0  0  0  0  0  0  0  0999 V2000
    5.7961    1.5056    1.1941 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5621    0.0440    0.8939 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3885   -0.1466   -0.0521 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1582    0.4127    0.5743 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9148    0.2791   -0.3043 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6564   -1.1684   -0.5799 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4372   -1.3402   -1.4445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7535   -0.8273   -0.7452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7590   -0.4002    0.4066 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9519   -0.8304   -1.4459 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1437   -0.3752   -0.9028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5559    0.9381   -0.9907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7486    1.3615   -0.4396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5869    0.4910    0.2261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8775    0.9422    0.8241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1831   -0.8247    0.3190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9878   -1.2407   -0.2352 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8627    2.0511    0.2157 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7620    1.6220    1.7217 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0150    1.9700    1.7925 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3864   -0.5387    1.8097 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4585   -0.3524    0.3771 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3408   -1.2386   -0.2329 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5755    0.3291   -1.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3361    1.5149    0.7275 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8987   -0.0834    1.5316 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1249    0.8034    0.2616 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0849    0.8347   -1.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5408   -1.6928   -0.9939 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4121   -1.6879    0.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6275   -0.7801   -2.3989 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3200   -2.4230   -1.7149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9096    1.6327   -1.5093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0747    2.4043   -0.5100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1126    0.3798    1.7483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6965    0.8486    0.0718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7671    2.0351    1.0179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8551   -1.5128    0.8503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6956   -2.2947   -0.1436 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  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 11  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  2 22  1  0
  3 23  1  0
  3 24  1  0
  4 25  1  0
  4 26  1  0
  5 27  1  0
  5 28  1  0
  6 29  1  0
  6 30  1  0
  7 31  1  0
  7 32  1  0
 12 33  1  0
 13 34  1  0
 15 35  1  0
 15 36  1  0
 15 37  1  0
 16 38  1  0
 17 39  1  0
M  END


  Mrv0541 05061309582D          

 17 17  0  0  0  0            999 V2000
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  2  0  0  0  0
 13  2  1  0  0  0  0
 13  9  2  0  0  0  0
 13 10  1  0  0  0  0
 14 11  2  0  0  0  0
 14 12  1  0  0  0  0
 15  8  1  0  0  0  0
 16 15  2  0  0  0  0
 17 14  1  0  0  0  0
 17 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037710

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCC(=O)OC1=CC=C(C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H22O2/c1-3-4-5-6-7-8-15(16)17-14-11-9-13(2)10-12-14/h9-12H,3-8H2,1-2H3

> <INCHI_KEY>
ALRYNTSLFYRKGF-UHFFFAOYSA-N

> <FORMULA>
C15H22O2

> <MOLECULAR_WEIGHT>
234.334

> <EXACT_MASS>
234.161979948

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
28.426973446618483

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-methylphenyl octanoate

> <ALOGPS_LOGP>
5.31

> <JCHEM_LOGP>
5.017307351666667

> <ALOGPS_LOGS>
-5.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.180090576638008

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
69.8635

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.58e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-methylphenyl octanoate

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0037710
     RDKit          3D
4-Methylphenyl octanoate
 39 39  0  0  0  0  0  0  0  0999 V2000
    5.7961    1.5056    1.1941 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5621    0.0440    0.8939 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3885   -0.1466   -0.0521 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1582    0.4127    0.5743 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9148    0.2791   -0.3043 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6564   -1.1684   -0.5799 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4372   -1.3402   -1.4445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7535   -0.8273   -0.7452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7590   -0.4002    0.4066 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9519   -0.8304   -1.4459 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1437   -0.3752   -0.9028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5559    0.9381   -0.9907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7486    1.3615   -0.4396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5869    0.4910    0.2261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8775    0.9422    0.8241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1831   -0.8247    0.3190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9878   -1.2407   -0.2352 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8627    2.0511    0.2157 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7620    1.6220    1.7217 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0150    1.9700    1.7925 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3864   -0.5387    1.8097 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4585   -0.3524    0.3771 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3408   -1.2386   -0.2329 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5755    0.3291   -1.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3361    1.5149    0.7275 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8987   -0.0834    1.5316 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1249    0.8034    0.2616 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0849    0.8347   -1.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5408   -1.6928   -0.9939 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4121   -1.6879    0.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6275   -0.7801   -2.3989 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3200   -2.4230   -1.7149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9096    1.6327   -1.5093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0747    2.4043   -0.5100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1126    0.3798    1.7483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6965    0.8486    0.0718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7671    2.0351    1.0179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8551   -1.5128    0.8503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6956   -2.2947   -0.1436 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  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 11  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  2 22  1  0
  3 23  1  0
  3 24  1  0
  4 25  1  0
  4 26  1  0
  5 27  1  0
  5 28  1  0
  6 29  1  0
  6 30  1  0
  7 31  1  0
  7 32  1  0
 12 33  1  0
 13 34  1  0
 15 35  1  0
 15 36  1  0
 15 37  1  0
 16 38  1  0
 17 39  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      25.340  -3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.669  -1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.337  -1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      14.671  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      16.004  -1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      17.338  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      24.006  -1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      22.673  -3.850   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      22.673  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      21.339  -3.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      24.006  -3.080   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      21.339  -1.540   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      18.672  -1.540   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      18.672  -3.080   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      20.005  -0.770   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2   13                                                            
CONECT    3    1    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7   15                                                       
CONECT    9   11   13                                                       
CONECT   10   12   13                                                       
CONECT   11    9   14                                                       
CONECT   12   10   14                                                       
CONECT   13    2    9   10                                                  
CONECT   14   11   12   17                                                  
CONECT   15    8   16   17                                                  
CONECT   16   15                                                            
CONECT   17   14   15                                                       
MASTER        0    0    0    0    0    0    0    0   17    0   34    0
END

COMPND    HMDB0037710
HETATM    1  C1  UNL     1       5.796   1.506   1.194  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.562   0.044   0.894  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.389  -0.147  -0.052  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.158   0.413   0.574  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.915   0.279  -0.304  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.656  -1.168  -0.580  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.437  -1.340  -1.445  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.754  -0.827  -0.745  1.00  0.00           C  
HETATM    9  O1  UNL     1      -0.759  -0.400   0.407  1.00  0.00           O  
HETATM   10  O2  UNL     1      -1.952  -0.830  -1.446  1.00  0.00           O  
HETATM   11  C9  UNL     1      -3.144  -0.375  -0.903  1.00  0.00           C  
HETATM   12  C10 UNL     1      -3.556   0.938  -0.991  1.00  0.00           C  
HETATM   13  C11 UNL     1      -4.749   1.361  -0.440  1.00  0.00           C  
HETATM   14  C12 UNL     1      -5.587   0.491   0.226  1.00  0.00           C  
HETATM   15  C13 UNL     1      -6.878   0.942   0.824  1.00  0.00           C  
HETATM   16  C14 UNL     1      -5.183  -0.825   0.319  1.00  0.00           C  
HETATM   17  C15 UNL     1      -3.988  -1.241  -0.235  1.00  0.00           C  
HETATM   18  H1  UNL     1       5.863   2.051   0.216  1.00  0.00           H  
HETATM   19  H2  UNL     1       6.762   1.622   1.722  1.00  0.00           H  
HETATM   20  H3  UNL     1       5.015   1.970   1.793  1.00  0.00           H  
HETATM   21  H4  UNL     1       5.386  -0.539   1.810  1.00  0.00           H  
HETATM   22  H5  UNL     1       6.459  -0.352   0.377  1.00  0.00           H  
HETATM   23  H6  UNL     1       4.341  -1.239  -0.233  1.00  0.00           H  
HETATM   24  H7  UNL     1       4.575   0.329  -1.033  1.00  0.00           H  
HETATM   25  H8  UNL     1       3.336   1.515   0.727  1.00  0.00           H  
HETATM   26  H9  UNL     1       2.899  -0.083   1.532  1.00  0.00           H  
HETATM   27  H10 UNL     1       1.125   0.803   0.262  1.00  0.00           H  
HETATM   28  H11 UNL     1       2.085   0.835  -1.276  1.00  0.00           H  
HETATM   29  H12 UNL     1       2.541  -1.693  -0.994  1.00  0.00           H  
HETATM   30  H13 UNL     1       1.412  -1.688   0.389  1.00  0.00           H  
HETATM   31  H14 UNL     1       0.628  -0.780  -2.399  1.00  0.00           H  
HETATM   32  H15 UNL     1       0.320  -2.423  -1.715  1.00  0.00           H  
HETATM   33  H16 UNL     1      -2.910   1.633  -1.509  1.00  0.00           H  
HETATM   34  H17 UNL     1      -5.075   2.404  -0.510  1.00  0.00           H  
HETATM   35  H18 UNL     1      -7.113   0.380   1.748  1.00  0.00           H  
HETATM   36  H19 UNL     1      -7.696   0.849   0.072  1.00  0.00           H  
HETATM   37  H20 UNL     1      -6.767   2.035   1.018  1.00  0.00           H  
HETATM   38  H21 UNL     1      -5.855  -1.513   0.850  1.00  0.00           H  
HETATM   39  H22 UNL     1      -3.696  -2.295  -0.144  1.00  0.00           H  
CONECT    1    2   18   19   20
CONECT    2    3   21   22
CONECT    3    4   23   24
CONECT    4    5   25   26
CONECT    5    6   27   28
CONECT    6    7   29   30
CONECT    7    8   31   32
CONECT    8    9    9   10
CONECT   10   11
CONECT   11   12   12   17
CONECT   12   13   33
CONECT   13   14   14   34
CONECT   14   15   16
CONECT   15   35   36   37
CONECT   16   17   17   38
CONECT   17   39
END

HMDB0037710
     RDKit          3D
4-Methylphenyl octanoate
 39 39  0  0  0  0  0  0  0  0999 V2000
    5.7961    1.5056    1.1941 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5621    0.0440    0.8939 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3885   -0.1466   -0.0521 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1582    0.4127    0.5743 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9148    0.2791   -0.3043 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6564   -1.1684   -0.5799 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4372   -1.3402   -1.4445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7535   -0.8273   -0.7452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7590   -0.4002    0.4066 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9519   -0.8304   -1.4459 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1437   -0.3752   -0.9028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5559    0.9381   -0.9907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7486    1.3615   -0.4396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5869    0.4910    0.2261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8775    0.9422    0.8241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1831   -0.8247    0.3190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9878   -1.2407   -0.2352 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8627    2.0511    0.2157 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7620    1.6220    1.7217 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0150    1.9700    1.7925 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3864   -0.5387    1.8097 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4585   -0.3524    0.3771 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3408   -1.2386   -0.2329 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5755    0.3291   -1.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3361    1.5149    0.7275 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8987   -0.0834    1.5316 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1249    0.8034    0.2616 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0849    0.8347   -1.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5408   -1.6928   -0.9939 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4121   -1.6879    0.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6275   -0.7801   -2.3989 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3200   -2.4230   -1.7149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9096    1.6327   -1.5093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0747    2.4043   -0.5100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1126    0.3798    1.7483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6965    0.8486    0.0718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7671    2.0351    1.0179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8551   -1.5128    0.8503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6956   -2.2947   -0.1436 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  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 11  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  2 22  1  0
  3 23  1  0
  3 24  1  0
  4 25  1  0
  4 26  1  0
  5 27  1  0
  5 28  1  0
  6 29  1  0
  6 30  1  0
  7 31  1  0
  7 32  1  0
 12 33  1  0
 13 34  1  0
 15 35  1  0
 15 36  1  0
 15 37  1  0
 16 38  1  0
 17 39  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4-Methylphenyl octanoic acid	Generator
FEMA 3733	HMDB
N-Octanoic acid P-tolyl ester	HMDB
Narcissin K	HMDB
Octanoic acid, 4-methylphenyl ester	HMDB
Octanoic acid, P-tolyl ester	HMDB
P-Cresyl caprylate	HMDB
P-Cresyl capyrlate	HMDB
P-Cresyl octanoate	HMDB
P-Methylphenyl octanoate	HMDB
P-Tolyl caprylate	HMDB
P-Tolyl N-octanoate	HMDB
P-Tolyl octanoate	HMDB
Para-tolyl octanoate	HMDB

Chemical Formula

C₁₅H₂₂O₂

Average Molecular Weight

234.334

Monoisotopic Molecular Weight

234.161979948

IUPAC Name

4-methylphenyl octanoate

Traditional Name

4-methylphenyl octanoate

CAS Registry Number

59558-23-5

SMILES

CCCCCCCC(=O)OC1=CC=C(C)C=C1

InChI Identifier

InChI=1S/C15H22O2/c1-3-4-5-6-7-8-15(16)17-14-11-9-13(2)10-12-14/h9-12H,3-8H2,1-2H3

InChI Key

ALRYNTSLFYRKGF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenol esters. These are aromatic compounds containing a benzene ring substituted by a hydroxyl group and an ester group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenol esters

Sub Class

Not Available

Direct Parent

Phenol esters

Alternative Parents

Substituents

Phenol ester
Phenoxy compound
Toluene
Fatty acid ester
Fatty acyl
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

Cell membrane (HMDB: HMDB0037710)

Cellular substructure

Membrane (HMDB: HMDB0037710)

Source

Exogenous

Food

Food (HMDB: HMDB0037710)

Not Available

Nutrient (HMDB: HMDB0037710)

Industrial application

Food and nutrition

Food additive

Flavoring agent

Flavoring agent (HMDB: HMDB0037710)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0016 g/L	ALOGPS
logP	5.31	ALOGPS
logP	5.02	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Basic)	-7.2	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	8	ChemAxon
Refractivity	69.86 m³·mol⁻¹	ChemAxon
Polarizability	28.43 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	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]+	159.021	31661259
DarkChem	[M-H]-	158.261	31661259
DeepCCS	[M+H]+	162.317	30932474
DeepCCS	[M-H]-	159.668	30932474
DeepCCS	[M-2H]-	194.578	30932474
DeepCCS	[M+Na]+	170.791	30932474
AllCCS	[M+H]+	158.9	32859911
AllCCS	[M+H-H2O]+	155.3	32859911
AllCCS	[M+NH4]+	162.2	32859911
AllCCS	[M+Na]+	163.2	32859911
AllCCS	[M-H]-	162.4	32859911
AllCCS	[M+Na-2H]-	163.2	32859911
AllCCS	[M+HCOO]-	164.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4-Methylphenyl octanoate	CCCCCCCC(=O)OC1=CC=C(C)C=C1	2262.3	Standard polar	33892256
4-Methylphenyl octanoate	CCCCCCCC(=O)OC1=CC=C(C)C=C1	1721.5	Standard non polar	33892256
4-Methylphenyl octanoate	CCCCCCCC(=O)OC1=CC=C(C)C=C1	1773.2	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - 4-Methylphenyl octanoate EI-B (Non-derivatized)	splash10-0a4i-5900000000-9a401aa2fda6f6734636	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 4-Methylphenyl octanoate EI-B (Non-derivatized)	splash10-0a4i-5900000000-9a401aa2fda6f6734636	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Methylphenyl octanoate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-9800000000-07a43227196721c5566d	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Methylphenyl octanoate 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 - 4-Methylphenyl octanoate 10V, Positive-QTOF	splash10-000i-1690000000-1623aeb317be023b00e9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methylphenyl octanoate 20V, Positive-QTOF	splash10-0a4i-5910000000-178ddc88b9c7b57b1e5c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methylphenyl octanoate 40V, Positive-QTOF	splash10-0a4l-9200000000-ad35de0f4e70f718c20b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methylphenyl octanoate 10V, Negative-QTOF	splash10-001i-0590000000-7fe95c3ede66823648f1	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methylphenyl octanoate 20V, Negative-QTOF	splash10-0a4i-0930000000-fafd6a861149ed651201	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methylphenyl octanoate 40V, Negative-QTOF	splash10-0a4i-6900000000-9e8053f6a1ab0a306c4a	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methylphenyl octanoate 10V, Negative-QTOF	splash10-001i-0390000000-68f77851036298c4794c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methylphenyl octanoate 20V, Negative-QTOF	splash10-0a4i-1920000000-f1b7a08c8a4bbf0839aa	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methylphenyl octanoate 40V, Negative-QTOF	splash10-0a4i-6900000000-8f66dc6499e1ceb70092	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methylphenyl octanoate 10V, Positive-QTOF	splash10-000i-2390000000-47fd0977251defd0f774	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methylphenyl octanoate 20V, Positive-QTOF	splash10-0a59-9300000000-b35bf54beeb87e692483	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methylphenyl octanoate 40V, Positive-QTOF	splash10-0006-9000000000-fd38e946c11beab4dbf8	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB016838

KNApSAcK ID

Not Available

Chemspider ID

39230

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

43046

PDB ID

Not Available

ChEBI ID

Not Available

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 4-Methylphenyl octanoate (HMDB0037710)

MOL for HMDB0037710 (4-Methylphenyl octanoate)

3D MOL for HMDB0037710 (4-Methylphenyl octanoate)

3D SDF for HMDB0037710 (4-Methylphenyl octanoate)

3D-SDF for HMDB0037710 (4-Methylphenyl octanoate)

PDB for HMDB0037710 (4-Methylphenyl octanoate)

3D PDB for HMDB0037710 (4-Methylphenyl octanoate)

SMILES for HMDB0037710 (4-Methylphenyl octanoate)

INCHI for HMDB0037710 (4-Methylphenyl octanoate)

Structure for HMDB0037710 (4-Methylphenyl octanoate)

3D Structure for HMDB0037710 (4-Methylphenyl octanoate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra