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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:42:11 UTC

Update Date

2023-02-21 17:20:17 UTC

HMDB ID

HMDB0031297

Secondary Accession Numbers

HMDB31297

Metabolite Identification

Common Name

2-Octenyl acetate

Description

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

Structure

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

HMDB0031297
     RDKit          3D
2-Octenyl acetate
 30 29  0  0  0  0  0  0  0  0999 V2000
   -3.5451    2.1812   -0.9716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1467    0.8242   -0.4077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7388    0.4795   -0.8485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3796   -0.8754   -0.2681 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0660   -1.1616   -0.7580 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4992   -2.4521   -0.2461 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5246   -2.6545    0.5279 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4342   -1.6606    1.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2804   -0.3332    0.7198 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1158    0.6455    1.1749 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9286    2.0759    0.8203 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0829    0.3190    1.9253 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8985    2.0954   -2.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6174    2.7969   -0.9898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3056    2.6574   -0.3125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1598    0.8424    0.7006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8667    0.0763   -0.8004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6536    0.5069   -1.9358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0346    1.2245   -0.4244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0603   -1.6723   -0.5603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2816   -0.7891    0.8335 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6086   -0.2716   -0.5242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1065   -1.2589   -1.8913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1333   -3.3285   -0.5699 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7214   -3.7335    0.8358 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4666   -1.9510    0.6215 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6401   -1.8055    2.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9146    2.5580    0.7668 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3915    2.1189   -0.1628 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2535    2.5456    1.5620 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  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  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
  7 25  1  0
  8 26  1  0
  8 27  1  0
 11 28  1  0
 11 29  1  0
 11 30  1  0
M  END

HMDB0031297
     RDKit          3D
2-Octenyl acetate
 30 29  0  0  0  0  0  0  0  0999 V2000
   -3.5451    2.1812   -0.9716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1467    0.8242   -0.4077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7388    0.4795   -0.8485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3796   -0.8754   -0.2681 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0660   -1.1616   -0.7580 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4992   -2.4521   -0.2461 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5246   -2.6545    0.5279 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4342   -1.6606    1.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2804   -0.3332    0.7198 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1158    0.6455    1.1749 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9286    2.0759    0.8203 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0829    0.3190    1.9253 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8985    2.0954   -2.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6174    2.7969   -0.9898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3056    2.6574   -0.3125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1598    0.8424    0.7006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8667    0.0763   -0.8004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6536    0.5069   -1.9358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0346    1.2245   -0.4244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0603   -1.6723   -0.5603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2816   -0.7891    0.8335 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6086   -0.2716   -0.5242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1065   -1.2589   -1.8913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1333   -3.3285   -0.5699 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7214   -3.7335    0.8358 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4666   -1.9510    0.6215 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6401   -1.8055    2.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9146    2.5580    0.7668 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3915    2.1189   -0.1628 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2535    2.5456    1.5620 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  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  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
  7 25  1  0
  8 26  1  0
  8 27  1  0
 11 28  1  0
 11 29  1  0
 11 30  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      -0.357  -1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.645   3.286   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.976  -2.104   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.644  -2.104   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.977  -1.334   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.311  -2.104   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.645  -1.334   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.645   0.206   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.311   2.516   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       4.977   3.286   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       6.311   0.976   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2   10                                                            
CONECT    3    1    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   12                                                       
CONECT   10    2   11   12                                                  
CONECT   11   10                                                            
CONECT   12    9   10                                                       
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END

COMPND    HMDB0031297
HETATM    1  C1  UNL     1      -3.545   2.181  -0.972  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.147   0.824  -0.408  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.739   0.479  -0.848  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.380  -0.875  -0.268  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.066  -1.162  -0.758  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.499  -2.452  -0.246  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.525  -2.654   0.528  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.434  -1.661   1.034  1.00  0.00           C  
HETATM    9  O1  UNL     1       2.280  -0.333   0.720  1.00  0.00           O  
HETATM   10  C9  UNL     1       3.116   0.645   1.175  1.00  0.00           C  
HETATM   11  C10 UNL     1       2.929   2.076   0.820  1.00  0.00           C  
HETATM   12  O2  UNL     1       4.083   0.319   1.925  1.00  0.00           O  
HETATM   13  H1  UNL     1      -3.899   2.095  -2.009  1.00  0.00           H  
HETATM   14  H2  UNL     1      -2.617   2.797  -0.990  1.00  0.00           H  
HETATM   15  H3  UNL     1      -4.306   2.657  -0.312  1.00  0.00           H  
HETATM   16  H4  UNL     1      -3.160   0.842   0.701  1.00  0.00           H  
HETATM   17  H5  UNL     1      -3.867   0.076  -0.800  1.00  0.00           H  
HETATM   18  H6  UNL     1      -1.654   0.507  -1.936  1.00  0.00           H  
HETATM   19  H7  UNL     1      -1.035   1.224  -0.424  1.00  0.00           H  
HETATM   20  H8  UNL     1      -2.060  -1.672  -0.560  1.00  0.00           H  
HETATM   21  H9  UNL     1      -1.282  -0.789   0.834  1.00  0.00           H  
HETATM   22  H10 UNL     1       0.609  -0.272  -0.524  1.00  0.00           H  
HETATM   23  H11 UNL     1      -0.106  -1.259  -1.891  1.00  0.00           H  
HETATM   24  H12 UNL     1      -0.133  -3.328  -0.570  1.00  0.00           H  
HETATM   25  H13 UNL     1       1.721  -3.734   0.836  1.00  0.00           H  
HETATM   26  H14 UNL     1       3.467  -1.951   0.621  1.00  0.00           H  
HETATM   27  H15 UNL     1       2.640  -1.805   2.158  1.00  0.00           H  
HETATM   28  H16 UNL     1       3.915   2.558   0.767  1.00  0.00           H  
HETATM   29  H17 UNL     1       2.392   2.119  -0.163  1.00  0.00           H  
HETATM   30  H18 UNL     1       2.253   2.546   1.562  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    7   24
CONECT    7    8   25
CONECT    8    9   26   27
CONECT    9   10
CONECT   10   11   12   12
CONECT   11   28   29   30
END

HMDB0031297
     RDKit          3D
2-Octenyl acetate
 30 29  0  0  0  0  0  0  0  0999 V2000
   -3.5451    2.1812   -0.9716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1467    0.8242   -0.4077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7388    0.4795   -0.8485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3796   -0.8754   -0.2681 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0660   -1.1616   -0.7580 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4992   -2.4521   -0.2461 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5246   -2.6545    0.5279 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4342   -1.6606    1.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2804   -0.3332    0.7198 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1158    0.6455    1.1749 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9286    2.0759    0.8203 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0829    0.3190    1.9253 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8985    2.0954   -2.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6174    2.7969   -0.9898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3056    2.6574   -0.3125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1598    0.8424    0.7006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8667    0.0763   -0.8004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6536    0.5069   -1.9358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0346    1.2245   -0.4244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0603   -1.6723   -0.5603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2816   -0.7891    0.8335 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6086   -0.2716   -0.5242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1065   -1.2589   -1.8913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1333   -3.3285   -0.5699 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7214   -3.7335    0.8358 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4666   -1.9510    0.6215 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6401   -1.8055    2.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9146    2.5580    0.7668 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3915    2.1189   -0.1628 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2535    2.5456    1.5620 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  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  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
  7 25  1  0
  8 26  1  0
  8 27  1  0
 11 28  1  0
 11 29  1  0
 11 30  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-Octenyl acetic acid	Generator
(e)-2-Octenyl acetate	HMDB
(e)-Oct-2-enyl acetate	HMDB
2-Octen-1-ol, 1-acetate	HMDB
2-Octen-1-ol, acetate	HMDB
2-Octen-1-yl acetate	HMDB
Acetate(e)-2-octen-1-ol	HMDB
e-2-Octenyl acetate	HMDB
FEMA 3516	HMDB
Oct-2-enyl acetate	HMDB
trans-2-Octen-1-yl acetate	HMDB
trans-2-Octenyl acetate	HMDB
(2Z)-Oct-2-en-1-yl acetic acid	Generator

Chemical Formula

C₁₀H₁₈O₂

Average Molecular Weight

170.2487

Monoisotopic Molecular Weight

170.13067982

IUPAC Name

(2Z)-oct-2-en-1-yl acetate

Traditional Name

(2Z)-oct-2-en-1-yl acetate

CAS Registry Number

3913-80-2

SMILES

CCCCC\C=C/COC(C)=O

InChI Identifier

InChI=1S/C10H18O2/c1-3-4-5-6-7-8-9-12-10(2)11/h7-8H,3-6,9H2,1-2H3/b8-7-

InChI Key

MBRLTLPMVMFRTJ-FPLPWBNLSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohol esters

Direct Parent

Fatty alcohol esters

Alternative Parents

Substituents

Fatty alcohol 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

Not Available

Ontology

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0031297)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0031297)

Source

Endogenous

Endogenous (HMDB: HMDB0031297)

Plant

Plant (HMDB: HMDB0031297)

Animal

Animal (HMDB: HMDB0031297)

Exogenous

Food

Food (HMDB: HMDB0031297)

Fruit

Fruits (FooDB: FOOD00871)

Exogenous (HMDB: HMDB0031297)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0031297)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0031297)

Lipid metabolism pathway (HMDB: HMDB0031297)

Cellular process

Cell signaling (HMDB: HMDB0031297)

Biochemical process

Lipid transport (HMDB: HMDB0031297)

Role

Biological role

Energy source (HMDB: HMDB0031297)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0031297)

Food and nutrition

Food additive

Flavoring agent

Flavoring Agent (HMDB: HMDB0031297)

Physical Properties

State

Liquid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	65.00 °C. @ 5.00 mm Hg	The Good Scents Company Information System
Water Solubility	52.1 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	3.636 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.067 g/L	ALOGPS
logP	3.91	ALOGPS
logP	2.82	ChemAxon
logS	-3.4	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	7	ChemAxon
Refractivity	50.65 m³·mol⁻¹	ChemAxon
Polarizability	20.39 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]+	143.751	31661259
DarkChem	[M-H]-	140.4	31661259
DeepCCS	[M+H]+	146.18	30932474
DeepCCS	[M-H]-	142.595	30932474
DeepCCS	[M-2H]-	180.176	30932474
DeepCCS	[M+Na]+	155.42	30932474
AllCCS	[M+H]+	142.5	32859911
AllCCS	[M+H-H2O]+	138.6	32859911
AllCCS	[M+NH4]+	146.1	32859911
AllCCS	[M+Na]+	147.2	32859911
AllCCS	[M-H]-	144.7	32859911
AllCCS	[M+Na-2H]-	146.5	32859911
AllCCS	[M+HCOO]-	148.5	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.	7.71 minutes	32390414
Predicted by Siyang on May 30, 2022	18.0492 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	3.09 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2508.2 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	562.4 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	223.3 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	392.9 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	381.8 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	771.4 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	728.9 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	134.1 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1619.9 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	539.8 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	1598.0 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	558.3 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	470.2 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	580.1 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	541.8 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	10.9 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-Octenyl acetate	CCCCC\C=C/COC(C)=O	1540.1	Standard polar	33892256
2-Octenyl acetate	CCCCC\C=C/COC(C)=O	1186.4	Standard non polar	33892256
2-Octenyl acetate	CCCCC\C=C/COC(C)=O	1251.5	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-Octenyl acetate GC-MS (Non-derivatized) - 70eV, Positive	splash10-01ox-9200000000-00661d4a171842d05f2e	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Octenyl acetate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Octenyl acetate 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-Octenyl acetate 10V, Positive-QTOF	splash10-0229-1900000000-6813a8e825d223502c33	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Octenyl acetate 20V, Positive-QTOF	splash10-03di-3900000000-7151aa65b457f55390e0	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Octenyl acetate 40V, Positive-QTOF	splash10-0006-9000000000-fa5848f4cd06105be85d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Octenyl acetate 10V, Negative-QTOF	splash10-066r-4900000000-fb9dcc26bf6298aae268	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Octenyl acetate 20V, Negative-QTOF	splash10-0a4i-9200000000-b6e016efa845f6735916	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Octenyl acetate 40V, Negative-QTOF	splash10-0a4i-9100000000-2c99879f6fc290bc6c16	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Octenyl acetate 10V, Positive-QTOF	splash10-05o0-9100000000-75a1ed20da63703265ba	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Octenyl acetate 20V, Positive-QTOF	splash10-0apl-9000000000-fdb034a2af73b39a404d	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Octenyl acetate 40V, Positive-QTOF	splash10-052f-9000000000-5c608e81e740f918dbdc	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Octenyl acetate 10V, Negative-QTOF	splash10-004i-0900000000-41f13a8c2bad2e75c051	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Octenyl acetate 20V, Negative-QTOF	splash10-0a4i-9400000000-0299f402093daa0229aa	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Octenyl acetate 40V, Negative-QTOF	splash10-0a4i-9000000000-8dc97f621de1cc9e2c11	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]+)	2023-02-03	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-03	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

FDB003347

KNApSAcK ID

Not Available

Chemspider ID

10231886

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

12807117

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1036631

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-Octenyl acetate (HMDB0031297)

MOL for HMDB0031297 (2-Octenyl acetate)

3D MOL for HMDB0031297 (2-Octenyl acetate)

3D SDF for HMDB0031297 (2-Octenyl acetate)

3D-SDF for HMDB0031297 (2-Octenyl acetate)

PDB for HMDB0031297 (2-Octenyl acetate)

3D PDB for HMDB0031297 (2-Octenyl acetate)

SMILES for HMDB0031297 (2-Octenyl acetate)

INCHI for HMDB0031297 (2-Octenyl acetate)

Structure for HMDB0031297 (2-Octenyl acetate)

3D Structure for HMDB0031297 (2-Octenyl acetate)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra