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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:44:06 UTC

Update Date

2023-02-21 17:27:51 UTC

HMDB ID

HMDB0040195

Secondary Accession Numbers

HMDB40195

Metabolite Identification

Common Name

Ethyl octanoate

Description

Ethyl octanoate is a fatty acid ethyl ester resulting from the formal condensation of octanoic acid with ethanol. It has a role as a metabolite. It is a fatty acid ethyl ester and an octanoate ester. Ethyl octanoate is found in alcoholic beverages. Ethyl octanoate is used in many fruit flavourings. Ethyl octanoate is a constituent of plant oils. Also present in Swiss cheese, Camembert cheese, wheat bread, port wine, plum brandy, sparkling wine, apple, apricot, banana, cherry, orange, grapefruit, plum and other fruits.

Structure

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

HMDB0040195
     RDKit          3D
Ethyl octanoate
 32 31  0  0  0  0  0  0  0  0999 V2000
   -4.3456    1.0003    0.1757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3116   -0.4760   -0.1189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1180   -0.9068   -0.8598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7761   -0.7449   -0.2859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2717    0.5870    0.0626 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1220    0.4956    0.6293 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1063   -0.1008   -0.3381 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4739   -0.1352    0.2862 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6070    0.3037    1.4432 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5562   -0.6333   -0.3868 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8623   -0.6949    0.1380 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4243    0.6387    0.5097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1535    1.1460    1.2617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7379    1.6041   -0.4969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4260    1.3265    0.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5351   -1.0846    0.7901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2110   -0.6870   -0.7784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2379   -2.0160   -1.0814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1788   -0.4630   -1.9039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0559   -1.1727   -1.0587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5838   -1.4219    0.6010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8554    1.1388    0.8275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2268    1.2111   -0.8549 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5103    1.4862    0.9525 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0497   -0.1775    1.5354 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8435   -1.1521   -0.6209 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1079    0.4833   -1.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9764   -1.3851    0.9727 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5077   -1.0987   -0.6933 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5346    0.5364    0.5751 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2350    1.4281   -0.2406 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1078    0.9646    1.5356 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
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  0
  5 23  1  0
  6 24  1  0
  6 25  1  0
  7 26  1  0
  7 27  1  0
 11 28  1  0
 11 29  1  0
 12 30  1  0
 12 31  1  0
 12 32  1  0
M  END

HMDB0040195
     RDKit          3D
Ethyl octanoate
 32 31  0  0  0  0  0  0  0  0999 V2000
   -4.3456    1.0003    0.1757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3116   -0.4760   -0.1189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1180   -0.9068   -0.8598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7761   -0.7449   -0.2859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2717    0.5870    0.0626 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1220    0.4956    0.6293 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1063   -0.1008   -0.3381 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4739   -0.1352    0.2862 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6070    0.3037    1.4432 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5562   -0.6333   -0.3868 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8623   -0.6949    0.1380 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4243    0.6387    0.5097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1535    1.1460    1.2617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7379    1.6041   -0.4969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4260    1.3265    0.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5351   -1.0846    0.7901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2110   -0.6870   -0.7784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2379   -2.0160   -1.0814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1788   -0.4630   -1.9039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0559   -1.1727   -1.0587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5838   -1.4219    0.6010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8554    1.1388    0.8275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2268    1.2111   -0.8549 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5103    1.4862    0.9525 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0497   -0.1775    1.5354 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8435   -1.1521   -0.6209 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1079    0.4833   -1.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9764   -1.3851    0.9727 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5077   -1.0987   -0.6933 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5346    0.5364    0.5751 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2350    1.4281   -0.2406 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1078    0.9646    1.5356 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
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  0
  5 23  1  0
  6 24  1  0
  6 25  1  0
  7 26  1  0
  7 27  1  0
 11 28  1  0
 11 29  1  0
 12 30  1  0
 12 31  1  0
 12 32  1  0
M  END

HEADER    PROTEIN                                 27-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-19         0                                  
HETATM    1  C   UNK     0       7.136  -3.231   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      20.473  -3.231   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.470  -4.001   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      19.139  -4.001   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.804  -3.231   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.137  -4.001   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.471  -3.231   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.805  -4.001   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      15.138  -3.231   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      16.472  -4.001   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      16.472  -5.541   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      17.806  -3.231   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2   12                                                       
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12    4   10                                                       
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END

COMPND    HMDB0040195
HETATM    1  C1  UNL     1      -4.346   1.000   0.176  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.312  -0.476  -0.119  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.118  -0.907  -0.860  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.776  -0.745  -0.286  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.272   0.587   0.063  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.122   0.496   0.629  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.106  -0.101  -0.338  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.474  -0.135   0.286  1.00  0.00           C  
HETATM    9  O1  UNL     1       2.607   0.304   1.443  1.00  0.00           O  
HETATM   10  O2  UNL     1       3.556  -0.633  -0.387  1.00  0.00           O  
HETATM   11  C9  UNL     1       4.862  -0.695   0.138  1.00  0.00           C  
HETATM   12  C10 UNL     1       5.424   0.639   0.510  1.00  0.00           C  
HETATM   13  H1  UNL     1      -4.153   1.146   1.262  1.00  0.00           H  
HETATM   14  H2  UNL     1      -3.738   1.604  -0.497  1.00  0.00           H  
HETATM   15  H3  UNL     1      -5.426   1.326   0.046  1.00  0.00           H  
HETATM   16  H4  UNL     1      -4.535  -1.085   0.790  1.00  0.00           H  
HETATM   17  H5  UNL     1      -5.211  -0.687  -0.778  1.00  0.00           H  
HETATM   18  H6  UNL     1      -3.238  -2.016  -1.081  1.00  0.00           H  
HETATM   19  H7  UNL     1      -3.179  -0.463  -1.904  1.00  0.00           H  
HETATM   20  H8  UNL     1      -1.056  -1.173  -1.059  1.00  0.00           H  
HETATM   21  H9  UNL     1      -1.584  -1.422   0.601  1.00  0.00           H  
HETATM   22  H10 UNL     1      -1.855   1.139   0.828  1.00  0.00           H  
HETATM   23  H11 UNL     1      -1.227   1.211  -0.855  1.00  0.00           H  
HETATM   24  H12 UNL     1       0.510   1.486   0.953  1.00  0.00           H  
HETATM   25  H13 UNL     1       0.050  -0.178   1.535  1.00  0.00           H  
HETATM   26  H14 UNL     1       0.844  -1.152  -0.621  1.00  0.00           H  
HETATM   27  H15 UNL     1       1.108   0.483  -1.276  1.00  0.00           H  
HETATM   28  H16 UNL     1       4.976  -1.385   0.973  1.00  0.00           H  
HETATM   29  H17 UNL     1       5.508  -1.099  -0.693  1.00  0.00           H  
HETATM   30  H18 UNL     1       6.535   0.536   0.575  1.00  0.00           H  
HETATM   31  H19 UNL     1       5.235   1.428  -0.241  1.00  0.00           H  
HETATM   32  H20 UNL     1       5.108   0.965   1.536  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3   16   17
CONECT    3    4   18   19
CONECT    4    5   20   21
CONECT    5    6   22   23
CONECT    6    7   24   25
CONECT    7    8   26   27
CONECT    8    9    9   10
CONECT   10   11
CONECT   11   12   28   29
CONECT   12   30   31   32
END

HMDB0040195
     RDKit          3D
Ethyl octanoate
 32 31  0  0  0  0  0  0  0  0999 V2000
   -4.3456    1.0003    0.1757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3116   -0.4760   -0.1189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1180   -0.9068   -0.8598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7761   -0.7449   -0.2859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2717    0.5870    0.0626 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1220    0.4956    0.6293 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1063   -0.1008   -0.3381 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4739   -0.1352    0.2862 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6070    0.3037    1.4432 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5562   -0.6333   -0.3868 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8623   -0.6949    0.1380 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4243    0.6387    0.5097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1535    1.1460    1.2617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7379    1.6041   -0.4969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4260    1.3265    0.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5351   -1.0846    0.7901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2110   -0.6870   -0.7784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2379   -2.0160   -1.0814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1788   -0.4630   -1.9039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0559   -1.1727   -1.0587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5838   -1.4219    0.6010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8554    1.1388    0.8275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2268    1.2111   -0.8549 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5103    1.4862    0.9525 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0497   -0.1775    1.5354 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8435   -1.1521   -0.6209 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1079    0.4833   -1.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9764   -1.3851    0.9727 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5077   -1.0987   -0.6933 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5346    0.5364    0.5751 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2350    1.4281   -0.2406 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1078    0.9646    1.5356 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
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  0
  5 23  1  0
  6 24  1  0
  6 25  1  0
  7 26  1  0
  7 27  1  0
 11 28  1  0
 11 29  1  0
 12 30  1  0
 12 31  1  0
 12 32  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Caprylic acid ethyl ester	ChEBI
Ethyl caprylate	ChEBI
Ethyl N-octanoate	ChEBI
Caprylate ethyl ester	Generator
Ethyl caprylic acid	Generator
Ethyl N-octanoic acid	Generator
Ethyl octanoic acid	Generator
Caprylic acid ethylester	HMDB
Ethyl ester octanoic acid	HMDB
Ethyl octoate	HMDB
Ethyl octylate	HMDB
FEMA 2449	HMDB
N-Caprylic acid ethyl ester	HMDB
Octanoic acid ethyl ester (ethyl octanoate)	HMDB
Octanoic acid, ethyl ester	HMDB

Chemical Formula

C₁₀H₂₀O₂

Average Molecular Weight

172.2646

Monoisotopic Molecular Weight

172.146329884

IUPAC Name

ethyl octanoate

Traditional Name

ethyl octanoate

CAS Registry Number

106-32-1

SMILES

CCCCCCCC(=O)OCC

InChI Identifier

InChI=1S/C10H20O2/c1-3-5-6-7-8-9-10(11)12-4-2/h3-9H2,1-2H3

InChI Key

YYZUSRORWSJGET-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
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

octanoate ester (CHEBI:87426 )
fatty acid ethyl ester (CHEBI:87426 )
Wax monoesters (LMFA07010447 )

Ontology

Sweet

Disposition

Biological location

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0040195)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040195)

Source

Endogenous

Endogenous (HMDB: HMDB0040195)

Plant

Plant (HMDB: HMDB0040195)
Poaceae (HMDB: HMDB0040195)

Animal

Animal (HMDB: HMDB0040195)

Exogenous

Food

Food (HMDB: HMDB0040195)

Beverage

Fermented beverage

Alcoholic beverage

Alcoholic beverages (FooDB: FOOD00854)

Fruit

Pome

Apple (FooDB: FOOD00105)
Pear (FooDB: FOOD00152)
Asian pear (FooDB: FOOD00291)
Pomes (FooDB: FOOD00856)

Tropical fruit

Drupe

Sweet cherry (FooDB: FOOD00145)

Citrus

Citrus (FooDB: FOOD00859)

Fruits (FooDB: FOOD00871)

Berry

Evergreen blackberry (FooDB: FOOD00901)
Blackberry (FooDB: FOOD00906)

Cereal and cereal product

Cereal product

Breakfast cereal (FooDB: FOOD00270)

Cereals and cereal products (FooDB: FOOD00858)

Tea

Herb and spice

Spice

Cloves (FooDB: FOOD00179)

Vegetable

Fruit vegetable

Pepper (C. frutescens) (FooDB: FOOD00428)

Milk and milk product

Milk and milk products (FooDB: FOOD00863)

Process

Naturally occurring process

Biological process

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0040195)

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0040195)

Cellular process

Cell signaling (HMDB: HMDB0040195)

Biochemical process

Lipid transport (HMDB: HMDB0040195)

Role

Biological role

Energy storage (HMDB: HMDB0040195)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0040195)

Physical Properties

State

Liquid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	-43.1 °C	Not Available
Boiling Point	206.00 to 208.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Water Solubility	0.07 mg/mL at 25 °C	Not Available
LogP	3.842 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.081 g/L	ALOGPS
logP	3.94	ALOGPS
logP	3.2	ChemAxon
logS	-3.3	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	8	ChemAxon
Refractivity	49.79 m³·mol⁻¹	ChemAxon
Polarizability	21.5 Å³	ChemAxon
Number of Rings	0	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]+	142.98	31661259
DarkChem	[M-H]-	139.602	31661259
DeepCCS	[M+H]+	147.03	30932474
DeepCCS	[M-H]-	144.313	30932474
DeepCCS	[M-2H]-	181.464	30932474
DeepCCS	[M+Na]+	156.582	30932474
AllCCS	[M+H]+	144.7	32859911
AllCCS	[M+H-H2O]+	140.8	32859911
AllCCS	[M+NH4]+	148.2	32859911
AllCCS	[M+Na]+	149.2	32859911
AllCCS	[M-H]-	146.4	32859911
AllCCS	[M+Na-2H]-	148.2	32859911
AllCCS	[M+HCOO]-	150.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Ethyl octanoate	CCCCCCCC(=O)OCC	1414.1	Standard polar	33892256
Ethyl octanoate	CCCCCCCC(=O)OCC	1188.2	Standard non polar	33892256
Ethyl octanoate	CCCCCCCC(=O)OCC	1220.6	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - Ethyl octanoate CI-B (Non-derivatized)	splash10-00di-1900000000-95c74d7036b5a8476b30	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Ethyl octanoate EI-B (Non-derivatized)	splash10-000l-9200000000-8db5abfa0094ff1f7642	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Ethyl octanoate EI-B (Non-derivatized)	splash10-0553-9100000000-317ca99bd3ea06f6d867	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Ethyl octanoate CI-B (Non-derivatized)	splash10-00di-1900000000-95c74d7036b5a8476b30	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Ethyl octanoate EI-B (Non-derivatized)	splash10-000l-9200000000-8db5abfa0094ff1f7642	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Ethyl octanoate EI-B (Non-derivatized)	splash10-0553-9100000000-317ca99bd3ea06f6d867	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ethyl octanoate GC-MS (Non-derivatized) - 70eV, Positive	splash10-002e-9100000000-0866832e236b5ee594d5	2016-09-22	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ethyl octanoate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ethyl 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 - Ethyl octanoate 10V, Positive-QTOF	splash10-00di-1900000000-1d78b8efbbd825f2dbbd	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl octanoate 20V, Positive-QTOF	splash10-05bk-9700000000-1b878ca6d2e6d08b3845	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl octanoate 40V, Positive-QTOF	splash10-052f-9000000000-f64d719de500bd734389	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl octanoate 10V, Negative-QTOF	splash10-00fr-1900000000-102b60231f0fecc5f403	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl octanoate 20V, Negative-QTOF	splash10-00ba-5900000000-7b5bd9742762eb90554a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl octanoate 40V, Negative-QTOF	splash10-002e-9200000000-7ea4aa19396bbe2c11af	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl octanoate 10V, Negative-QTOF	splash10-00fr-0900000000-56155225d7006537002a	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl octanoate 20V, Negative-QTOF	splash10-0a6r-2900000000-1f14c81f2c18588237c0	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl octanoate 40V, Negative-QTOF	splash10-0007-9100000000-e3e04e195042aedb57e6	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl octanoate 10V, Positive-QTOF	splash10-0ab9-9200000000-bd7b666d93358310c5ce	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl octanoate 20V, Positive-QTOF	splash10-0a4i-9000000000-b5ddca15b4a092c55bf0	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl octanoate 40V, Positive-QTOF	splash10-0a4i-9000000000-7dfa33f7aa41c15b8501	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View

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

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Ethyl octanoate

METLIN ID

Not Available

PubChem Compound

7799

PDB ID

Not Available

ChEBI ID

87426

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1056351

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 Ethyl octanoate (HMDB0040195)

MOL for HMDB0040195 (Ethyl octanoate)

3D MOL for HMDB0040195 (Ethyl octanoate)

3D SDF for HMDB0040195 (Ethyl octanoate)

3D-SDF for HMDB0040195 (Ethyl octanoate)

PDB for HMDB0040195 (Ethyl octanoate)

3D PDB for HMDB0040195 (Ethyl octanoate)

SMILES for HMDB0040195 (Ethyl octanoate)

INCHI for HMDB0040195 (Ethyl octanoate)

Structure for HMDB0040195 (Ethyl octanoate)

3D Structure for HMDB0040195 (Ethyl octanoate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra