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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:58:38 UTC

Update Date

2022-03-07 02:55:28 UTC

HMDB ID

HMDB0037719

Secondary Accession Numbers

HMDB37719

Metabolite Identification

Common Name

2-Phenylethyl octanoate

Description

2-Phenylethyl octanoate 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-Phenylethyl octanoate.

Structure

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

HMDB0037719
     RDKit          3D
2-Phenylethyl octanoate
 42 42  0  0  0  0  0  0  0  0999 V2000
    5.8723    1.4227   -1.9426 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2353    0.5527   -0.8892 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0382   -0.1334   -1.4872 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3255   -1.0297   -0.5191 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8069   -0.3068    0.6922 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1120   -1.2716    1.6114 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9471   -1.9906    1.0311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1680   -1.1301    0.5845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1239    0.1150    0.7308 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2823   -1.6615   -0.0018 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4097   -0.9613   -0.4679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0630   -0.2328    0.6564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2682    0.5120    0.1695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4876   -0.1209    0.1779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6355    0.5105   -0.2572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5979    1.8115   -0.7199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3780    2.4475   -0.7293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2202    1.8100   -0.2903 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6556    2.5111   -1.7422 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9792    1.3415   -1.9091 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4871    1.2283   -2.9629 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9970    1.1900   -0.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9639   -0.2534   -0.6109 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3209    0.5780   -1.9458 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4054   -0.7735   -2.3182 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9511   -1.8822   -0.2129 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4327   -1.4323   -1.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6187    0.1715    1.2818 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1068    0.5079    0.4436 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8744   -2.0498    1.8666 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7914   -0.7797    2.5638 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3105   -2.5971    0.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6111   -2.7317    1.7905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1276   -0.2215   -1.2706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0749   -1.7140   -0.9477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3666    0.5231    1.0650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3306   -0.9421    1.4606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5558   -1.1556    0.5389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6114    0.0238   -0.2576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5031    2.3170   -1.0657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3492    3.4716   -1.0937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2898    2.3258   -0.3086 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  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  2 23  1  0
  3 24  1  0
  3 25  1  0
  4 26  1  0
  4 27  1  0
  5 28  1  0
  5 29  1  0
  6 30  1  0
  6 31  1  0
  7 32  1  0
  7 33  1  0
 11 34  1  0
 11 35  1  0
 12 36  1  0
 12 37  1  0
 14 38  1  0
 15 39  1  0
 16 40  1  0
 17 41  1  0
 18 42  1  0
M  END


  Mrv0541 05061309582D          

 18 18  0  0  0  0            999 V2000
    3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  7  6  2  0  0  0  0
  8  6  1  0  0  0  0
  9  5  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  2  0  0  0  0
 12  9  1  0  0  0  0
 14 13  1  0  0  0  0
 15 10  2  0  0  0  0
 15 11  1  0  0  0  0
 15 13  1  0  0  0  0
 16 12  1  0  0  0  0
 17 16  2  0  0  0  0
 18 14  1  0  0  0  0
 18 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037719

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCC(=O)OCCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H24O2/c1-2-3-4-5-9-12-16(17)18-14-13-15-10-7-6-8-11-15/h6-8,10-11H,2-5,9,12-14H2,1H3

> <INCHI_KEY>
ASETYIALRXDVDF-UHFFFAOYSA-N

> <FORMULA>
C16H24O2

> <MOLECULAR_WEIGHT>
248.3606

> <EXACT_MASS>
248.177630012

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
30.397212990021394

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-phenylethyl octanoate

> <ALOGPS_LOGP>
5.33

> <JCHEM_LOGP>
4.8590618359999995

> <ALOGPS_LOGS>
-5.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.033445390120419

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
74.4123

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.60e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-phenylethyl octanoate

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0037719
     RDKit          3D
2-Phenylethyl octanoate
 42 42  0  0  0  0  0  0  0  0999 V2000
    5.8723    1.4227   -1.9426 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2353    0.5527   -0.8892 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0382   -0.1334   -1.4872 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3255   -1.0297   -0.5191 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8069   -0.3068    0.6922 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1120   -1.2716    1.6114 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9471   -1.9906    1.0311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1680   -1.1301    0.5845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1239    0.1150    0.7308 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2823   -1.6615   -0.0018 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4097   -0.9613   -0.4679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0630   -0.2328    0.6564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2682    0.5120    0.1695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4876   -0.1209    0.1779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6355    0.5105   -0.2572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5979    1.8115   -0.7199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3780    2.4475   -0.7293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2202    1.8100   -0.2903 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6556    2.5111   -1.7422 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9792    1.3415   -1.9091 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4871    1.2283   -2.9629 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9970    1.1900   -0.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9639   -0.2534   -0.6109 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3209    0.5780   -1.9458 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4054   -0.7735   -2.3182 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9511   -1.8822   -0.2129 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4327   -1.4323   -1.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6187    0.1715    1.2818 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1068    0.5079    0.4436 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8744   -2.0498    1.8666 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7914   -0.7797    2.5638 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3105   -2.5971    0.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6111   -2.7317    1.7905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1276   -0.2215   -1.2706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0749   -1.7140   -0.9477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3666    0.5231    1.0650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3306   -0.9421    1.4606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5558   -1.1556    0.5389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6114    0.0238   -0.2576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5031    2.3170   -1.0657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3492    3.4716   -1.0937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2898    2.3258   -0.3086 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  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  2 23  1  0
  3 24  1  0
  3 25  1  0
  4 26  1  0
  4 27  1  0
  5 28  1  0
  5 29  1  0
  6 30  1  0
  6 31  1  0
  7 32  1  0
  7 33  1  0
 11 34  1  0
 11 35  1  0
 12 36  1  0
 12 37  1  0
 14 38  1  0
 15 39  1  0
 16 40  1  0
 17 41  1  0
 18 42  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       6.668  11.550   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.002  10.780   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.336  11.550   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.669  10.780   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.003  11.550   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      24.006   9.240   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      24.006  10.780   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      22.673   8.470   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      13.337  10.780   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      22.673  11.550   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      21.339   9.240   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      14.671  11.550   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      20.005  11.550   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      18.672  10.780   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      21.339  10.780   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      16.004  10.780   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      16.004   9.240   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      17.338  11.550   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    9                                                       
CONECT    6    7    8                                                       
CONECT    7    6   10                                                       
CONECT    8    6   11                                                       
CONECT    9    5   12                                                       
CONECT   10    7   15                                                       
CONECT   11    8   15                                                       
CONECT   12    9   16                                                       
CONECT   13   14   15                                                       
CONECT   14   13   18                                                       
CONECT   15   10   11   13                                                  
CONECT   16   12   17   18                                                  
CONECT   17   16                                                            
CONECT   18   14   16                                                       
MASTER        0    0    0    0    0    0    0    0   18    0   36    0
END

COMPND    HMDB0037719
HETATM    1  C1  UNL     1       5.872   1.423  -1.943  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.235   0.553  -0.889  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.038  -0.133  -1.487  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.325  -1.030  -0.519  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.807  -0.307   0.692  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.112  -1.272   1.611  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.947  -1.991   1.031  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.168  -1.130   0.584  1.00  0.00           C  
HETATM    9  O1  UNL     1      -0.124   0.115   0.731  1.00  0.00           O  
HETATM   10  O2  UNL     1      -1.282  -1.662  -0.002  1.00  0.00           O  
HETATM   11  C9  UNL     1      -2.410  -0.961  -0.468  1.00  0.00           C  
HETATM   12  C10 UNL     1      -3.063  -0.233   0.656  1.00  0.00           C  
HETATM   13  C11 UNL     1      -4.268   0.512   0.169  1.00  0.00           C  
HETATM   14  C12 UNL     1      -5.488  -0.121   0.178  1.00  0.00           C  
HETATM   15  C13 UNL     1      -6.635   0.510  -0.257  1.00  0.00           C  
HETATM   16  C14 UNL     1      -6.598   1.811  -0.720  1.00  0.00           C  
HETATM   17  C15 UNL     1      -5.378   2.448  -0.729  1.00  0.00           C  
HETATM   18  C16 UNL     1      -4.220   1.810  -0.290  1.00  0.00           C  
HETATM   19  H1  UNL     1       5.656   2.511  -1.742  1.00  0.00           H  
HETATM   20  H2  UNL     1       6.979   1.341  -1.909  1.00  0.00           H  
HETATM   21  H3  UNL     1       5.487   1.228  -2.963  1.00  0.00           H  
HETATM   22  H4  UNL     1       4.997   1.190  -0.030  1.00  0.00           H  
HETATM   23  H5  UNL     1       5.964  -0.253  -0.611  1.00  0.00           H  
HETATM   24  H6  UNL     1       3.321   0.578  -1.946  1.00  0.00           H  
HETATM   25  H7  UNL     1       4.405  -0.773  -2.318  1.00  0.00           H  
HETATM   26  H8  UNL     1       3.951  -1.882  -0.213  1.00  0.00           H  
HETATM   27  H9  UNL     1       2.433  -1.432  -1.061  1.00  0.00           H  
HETATM   28  H10 UNL     1       3.619   0.172   1.282  1.00  0.00           H  
HETATM   29  H11 UNL     1       2.107   0.508   0.444  1.00  0.00           H  
HETATM   30  H12 UNL     1       2.874  -2.050   1.867  1.00  0.00           H  
HETATM   31  H13 UNL     1       1.791  -0.780   2.564  1.00  0.00           H  
HETATM   32  H14 UNL     1       1.310  -2.597   0.166  1.00  0.00           H  
HETATM   33  H15 UNL     1       0.611  -2.732   1.790  1.00  0.00           H  
HETATM   34  H16 UNL     1      -2.128  -0.221  -1.271  1.00  0.00           H  
HETATM   35  H17 UNL     1      -3.075  -1.714  -0.948  1.00  0.00           H  
HETATM   36  H18 UNL     1      -2.367   0.523   1.065  1.00  0.00           H  
HETATM   37  H19 UNL     1      -3.331  -0.942   1.461  1.00  0.00           H  
HETATM   38  H20 UNL     1      -5.556  -1.156   0.539  1.00  0.00           H  
HETATM   39  H21 UNL     1      -7.611   0.024  -0.258  1.00  0.00           H  
HETATM   40  H22 UNL     1      -7.503   2.317  -1.066  1.00  0.00           H  
HETATM   41  H23 UNL     1      -5.349   3.472  -1.094  1.00  0.00           H  
HETATM   42  H24 UNL     1      -3.290   2.326  -0.309  1.00  0.00           H  
CONECT    1    2   19   20   21
CONECT    2    3   22   23
CONECT    3    4   24   25
CONECT    4    5   26   27
CONECT    5    6   28   29
CONECT    6    7   30   31
CONECT    7    8   32   33
CONECT    8    9    9   10
CONECT   10   11
CONECT   11   12   34   35
CONECT   12   13   36   37
CONECT   13   14   14   18
CONECT   14   15   38
CONECT   15   16   16   39
CONECT   16   17   40
CONECT   17   18   18   41
CONECT   18   42
END

HMDB0037719
     RDKit          3D
2-Phenylethyl octanoate
 42 42  0  0  0  0  0  0  0  0999 V2000
    5.8723    1.4227   -1.9426 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2353    0.5527   -0.8892 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0382   -0.1334   -1.4872 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3255   -1.0297   -0.5191 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8069   -0.3068    0.6922 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1120   -1.2716    1.6114 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9471   -1.9906    1.0311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1680   -1.1301    0.5845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1239    0.1150    0.7308 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2823   -1.6615   -0.0018 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4097   -0.9613   -0.4679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0630   -0.2328    0.6564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2682    0.5120    0.1695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4876   -0.1209    0.1779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6355    0.5105   -0.2572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5979    1.8115   -0.7199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3780    2.4475   -0.7293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2202    1.8100   -0.2903 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6556    2.5111   -1.7422 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9792    1.3415   -1.9091 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4871    1.2283   -2.9629 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9970    1.1900   -0.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9639   -0.2534   -0.6109 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3209    0.5780   -1.9458 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4054   -0.7735   -2.3182 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9511   -1.8822   -0.2129 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4327   -1.4323   -1.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6187    0.1715    1.2818 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1068    0.5079    0.4436 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8744   -2.0498    1.8666 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7914   -0.7797    2.5638 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3105   -2.5971    0.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6111   -2.7317    1.7905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1276   -0.2215   -1.2706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0749   -1.7140   -0.9477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3666    0.5231    1.0650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3306   -0.9421    1.4606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5558   -1.1556    0.5389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6114    0.0238   -0.2576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5031    2.3170   -1.0657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3492    3.4716   -1.0937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2898    2.3258   -0.3086 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  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  2 23  1  0
  3 24  1  0
  3 25  1  0
  4 26  1  0
  4 27  1  0
  5 28  1  0
  5 29  1  0
  6 30  1  0
  6 31  1  0
  7 32  1  0
  7 33  1  0
 11 34  1  0
 11 35  1  0
 12 36  1  0
 12 37  1  0
 14 38  1  0
 15 39  1  0
 16 40  1  0
 17 41  1  0
 18 42  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-Phenylethyl octanoic acid	Generator
2-Phenethyl octanoate	HMDB
2-Phenyl ethyl-N-octanoate	HMDB
FEMA 3222	HMDB
Octanoic acid phenyl ethyl ester	HMDB
Octanoic acid, 2-phenylethyl ester	HMDB
Octanoic acid, phenethyl ester	HMDB
Phenethyl caprylate	HMDB
Phenethyl octanoate	HMDB
Phenylethyl N-octanoate	HMDB
Phenylethyl octanoate	HMDB

Chemical Formula

C₁₆H₂₄O₂

Average Molecular Weight

248.3606

Monoisotopic Molecular Weight

248.177630012

IUPAC Name

2-phenylethyl octanoate

Traditional Name

2-phenylethyl octanoate

CAS Registry Number

5457-70-5

SMILES

CCCCCCCC(=O)OCCC1=CC=CC=C1

InChI Identifier

InChI=1S/C16H24O2/c1-2-3-4-5-9-12-16(17)18-14-13-15-10-7-6-8-11-15/h6-8,10-11H,2-5,9,12-14H2,1H3

InChI Key

ASETYIALRXDVDF-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: HMDB0037719)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0037719)

Source

Endogenous

Endogenous (HMDB: HMDB0037719)

Animal

Animal (HMDB: HMDB0037719)

Exogenous

Food

Food (HMDB: HMDB0037719)

Beverage

Alcoholic beverage

Alcoholic beverages (FooDB: FOOD00854)

Exogenous (HMDB: HMDB0037719)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0037719)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0037719)

Lipid metabolism pathway (HMDB: HMDB0037719)

Biochemical process

Lipid transport (HMDB: HMDB0037719)

Role

Biological role

Energy source (HMDB: HMDB0037719)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0037719)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	295.00 to 296.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Water Solubility	0.47 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	5.355 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.00096 g/L	ALOGPS
logP	5.33	ALOGPS
logP	4.86	ChemAxon
logS	-5.4	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	10	ChemAxon
Refractivity	74.41 m³·mol⁻¹	ChemAxon
Polarizability	30.4 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]+	161.765	31661259
DarkChem	[M-H]-	161.414	31661259
DeepCCS	[M+H]+	162.239	30932474
DeepCCS	[M-H]-	159.139	30932474
DeepCCS	[M-2H]-	194.991	30932474
DeepCCS	[M+Na]+	170.935	30932474
AllCCS	[M+H]+	161.6	32859911
AllCCS	[M+H-H2O]+	158.2	32859911
AllCCS	[M+NH4]+	164.7	32859911
AllCCS	[M+Na]+	165.5	32859911
AllCCS	[M-H]-	165.8	32859911
AllCCS	[M+Na-2H]-	166.5	32859911
AllCCS	[M+HCOO]-	167.4	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.	10.33 minutes	32390414
Predicted by Siyang on May 30, 2022	21.0259 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.19 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2903.6 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	682.9 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	263.5 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	389.7 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	499.6 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	940.1 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	895.1 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	97.9 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1953.9 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	662.6 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	1814.6 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	644.7 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	500.8 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	570.3 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	577.8 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	7.9 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-Phenylethyl octanoate	CCCCCCCC(=O)OCCC1=CC=CC=C1	2410.8	Standard polar	33892256
2-Phenylethyl octanoate	CCCCCCCC(=O)OCCC1=CC=CC=C1	1794.7	Standard non polar	33892256
2-Phenylethyl octanoate	CCCCCCCC(=O)OCCC1=CC=CC=C1	1850.5	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - 2-Phenylethyl octanoate EI-B (Non-derivatized)	splash10-0udi-4900000000-96f6348b4b447ff46b28	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 2-Phenylethyl octanoate EI-B (Non-derivatized)	splash10-0udi-4900000000-96f6348b4b447ff46b28	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Phenylethyl octanoate GC-MS (Non-derivatized) - 70eV, Positive	splash10-052g-9400000000-825a6589771a5b1f0435	2016-09-22	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Phenylethyl 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 - 2-Phenylethyl octanoate 10V, Positive-QTOF	splash10-0002-1590000000-981235b9037b854df8ea	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Phenylethyl octanoate 20V, Positive-QTOF	splash10-0a4i-4910000000-ca3fd11ea11d403cb163	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Phenylethyl octanoate 40V, Positive-QTOF	splash10-052f-9400000000-c4c662a61468c1097f18	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Phenylethyl octanoate 10V, Negative-QTOF	splash10-002b-0970000000-c62b452262023392b917	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Phenylethyl octanoate 20V, Negative-QTOF	splash10-002g-1910000000-a9719fa3d254a721e851	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Phenylethyl octanoate 40V, Negative-QTOF	splash10-002f-9500000000-ae892a474610017026e2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Phenylethyl octanoate 10V, Negative-QTOF	splash10-0002-1190000000-bc50cf928a050c3a5b75	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Phenylethyl octanoate 20V, Negative-QTOF	splash10-0006-4910000000-fb70984814383e50bfda	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Phenylethyl octanoate 40V, Negative-QTOF	splash10-05ox-9400000000-39ae2542735108626fb3	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Phenylethyl octanoate 10V, Positive-QTOF	splash10-052b-0790000000-e5ca968bd460714f7def	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Phenylethyl octanoate 20V, Positive-QTOF	splash10-0a4i-4900000000-5078584af7dd9c6b36da	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Phenylethyl octanoate 40V, Positive-QTOF	splash10-052f-9600000000-ce6cc7231780b93f1322	2021-09-25	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

FDB016848

KNApSAcK ID

Not Available

Chemspider ID

200182

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

229888

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1035571

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-Phenylethyl octanoate (HMDB0037719)

MOL for HMDB0037719 (2-Phenylethyl octanoate)

3D MOL for HMDB0037719 (2-Phenylethyl octanoate)

3D SDF for HMDB0037719 (2-Phenylethyl octanoate)

3D-SDF for HMDB0037719 (2-Phenylethyl octanoate)

PDB for HMDB0037719 (2-Phenylethyl octanoate)

3D PDB for HMDB0037719 (2-Phenylethyl octanoate)

SMILES for HMDB0037719 (2-Phenylethyl octanoate)

INCHI for HMDB0037719 (2-Phenylethyl octanoate)

Structure for HMDB0037719 (2-Phenylethyl octanoate)

3D Structure for HMDB0037719 (2-Phenylethyl octanoate)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra