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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 19:27:29 UTC

Update Date

2023-02-21 17:24:19 UTC

HMDB ID

HMDB0034581

Secondary Accession Numbers

HMDB34581

Metabolite Identification

Common Name

2-Hexenyl butanoate

Description

2-Hexenyl butanoate 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-Hexenyl butanoate.

Structure

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

HMDB0034581
     RDKit          3D
2-Hexenyl butanoate
 30 29  0  0  0  0  0  0  0  0999 V2000
    5.1742    0.0416    0.2768 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8964   -0.3088   -0.4278 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6758   -0.1773    0.4587 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4960   -0.5616   -0.3980 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5291    0.3240   -0.6045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6247   -0.0912   -1.4585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8406   -0.0326   -0.7768 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0269   -0.7995    0.3616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0652   -1.5230    0.7249 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3155   -0.7623    1.1171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2345    0.1880    0.4248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7116    1.5824    0.3408 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0471   -0.5206   -0.1227 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4249    1.1216    0.2058 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0902   -0.2935    1.3521 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9238   -1.3889   -0.7437 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7904    0.2738   -1.3614 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6864   -0.9173    1.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5469    0.8328    0.8777 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4325   -1.5368   -0.8381 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5581    1.3207   -0.1759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6419    0.6482   -2.3085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4721   -1.0775   -1.8889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0789   -0.3756    2.1470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7469   -1.7581    1.1727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2071    0.1759    0.9950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4892   -0.2413   -0.5704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2710    2.2257    1.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9062    1.9497   -0.7039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6395    1.6813    0.6145 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  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
  5 21  1  0
  6 22  1  0
  6 23  1  0
 10 24  1  0
 10 25  1  0
 11 26  1  0
 11 27  1  0
 12 28  1  0
 12 29  1  0
 12 30  1  0
M  END

HMDB0034581
     RDKit          3D
2-Hexenyl butanoate
 30 29  0  0  0  0  0  0  0  0999 V2000
    5.1742    0.0416    0.2768 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8964   -0.3088   -0.4278 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6758   -0.1773    0.4587 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4960   -0.5616   -0.3980 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5291    0.3240   -0.6045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6247   -0.0912   -1.4585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8406   -0.0326   -0.7768 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0269   -0.7995    0.3616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0652   -1.5230    0.7249 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3155   -0.7623    1.1171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2345    0.1880    0.4248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7116    1.5824    0.3408 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0471   -0.5206   -0.1227 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4249    1.1216    0.2058 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0902   -0.2935    1.3521 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9238   -1.3889   -0.7437 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7904    0.2738   -1.3614 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6864   -0.9173    1.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5469    0.8328    0.8777 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4325   -1.5368   -0.8381 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5581    1.3207   -0.1759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6419    0.6482   -2.3085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4721   -1.0775   -1.8889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0789   -0.3756    2.1470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7469   -1.7581    1.1727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2071    0.1759    0.9950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4892   -0.2413   -0.5704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2710    2.2257    1.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9062    1.9497   -0.7039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6395    1.6813    0.6145 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  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
  5 21  1  0
  6 22  1  0
  6 23  1  0
 10 24  1  0
 10 25  1  0
 11 26  1  0
 11 27  1  0
 12 28  1  0
 12 29  1  0
 12 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      13.186  -4.056   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.516   0.564   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.852  -3.286   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.850   1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.852  -1.746   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.518  -0.976   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.518   0.564   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.184   0.564   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.185   1.334   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.517   1.334   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       6.517   2.874   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       7.851   0.564   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2    8                                                       
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    9                                                       
CONECT    8    4   10                                                       
CONECT    9    7   12                                                       
CONECT   10    8   11   12                                                  
CONECT   11   10                                                            
CONECT   12    9   10                                                       
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END

COMPND    HMDB0034581
HETATM    1  C1  UNL     1       5.174   0.042   0.277  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.896  -0.309  -0.428  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.676  -0.177   0.459  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.496  -0.562  -0.398  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.529   0.324  -0.604  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.625  -0.091  -1.459  1.00  0.00           C  
HETATM    7  O1  UNL     1      -1.841  -0.033  -0.777  1.00  0.00           O  
HETATM    8  C7  UNL     1      -2.027  -0.799   0.362  1.00  0.00           C  
HETATM    9  O2  UNL     1      -1.065  -1.523   0.725  1.00  0.00           O  
HETATM   10  C8  UNL     1      -3.315  -0.762   1.117  1.00  0.00           C  
HETATM   11  C9  UNL     1      -4.234   0.188   0.425  1.00  0.00           C  
HETATM   12  C10 UNL     1      -3.712   1.582   0.341  1.00  0.00           C  
HETATM   13  H1  UNL     1       6.047  -0.521  -0.123  1.00  0.00           H  
HETATM   14  H2  UNL     1       5.425   1.122   0.206  1.00  0.00           H  
HETATM   15  H3  UNL     1       5.090  -0.294   1.352  1.00  0.00           H  
HETATM   16  H4  UNL     1       3.924  -1.389  -0.744  1.00  0.00           H  
HETATM   17  H5  UNL     1       3.790   0.274  -1.361  1.00  0.00           H  
HETATM   18  H6  UNL     1       2.686  -0.917   1.285  1.00  0.00           H  
HETATM   19  H7  UNL     1       2.547   0.833   0.878  1.00  0.00           H  
HETATM   20  H8  UNL     1       1.432  -1.537  -0.838  1.00  0.00           H  
HETATM   21  H9  UNL     1       0.558   1.321  -0.176  1.00  0.00           H  
HETATM   22  H10 UNL     1      -0.642   0.648  -2.308  1.00  0.00           H  
HETATM   23  H11 UNL     1      -0.472  -1.077  -1.889  1.00  0.00           H  
HETATM   24  H12 UNL     1      -3.079  -0.376   2.147  1.00  0.00           H  
HETATM   25  H13 UNL     1      -3.747  -1.758   1.173  1.00  0.00           H  
HETATM   26  H14 UNL     1      -5.207   0.176   0.995  1.00  0.00           H  
HETATM   27  H15 UNL     1      -4.489  -0.241  -0.570  1.00  0.00           H  
HETATM   28  H16 UNL     1      -4.271   2.226   1.071  1.00  0.00           H  
HETATM   29  H17 UNL     1      -3.906   1.950  -0.704  1.00  0.00           H  
HETATM   30  H18 UNL     1      -2.639   1.681   0.614  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3   16   17
CONECT    3    4   18   19
CONECT    4    5    5   20
CONECT    5    6   21
CONECT    6    7   22   23
CONECT    7    8
CONECT    8    9    9   10
CONECT   10   11   24   25
CONECT   11   12   26   27
CONECT   12   28   29   30
END

HMDB0034581
     RDKit          3D
2-Hexenyl butanoate
 30 29  0  0  0  0  0  0  0  0999 V2000
    5.1742    0.0416    0.2768 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8964   -0.3088   -0.4278 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6758   -0.1773    0.4587 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4960   -0.5616   -0.3980 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5291    0.3240   -0.6045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6247   -0.0912   -1.4585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8406   -0.0326   -0.7768 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0269   -0.7995    0.3616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0652   -1.5230    0.7249 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3155   -0.7623    1.1171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2345    0.1880    0.4248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7116    1.5824    0.3408 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0471   -0.5206   -0.1227 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4249    1.1216    0.2058 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0902   -0.2935    1.3521 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9238   -1.3889   -0.7437 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7904    0.2738   -1.3614 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6864   -0.9173    1.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5469    0.8328    0.8777 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4325   -1.5368   -0.8381 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5581    1.3207   -0.1759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6419    0.6482   -2.3085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4721   -1.0775   -1.8889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0789   -0.3756    2.1470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7469   -1.7581    1.1727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2071    0.1759    0.9950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4892   -0.2413   -0.5704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2710    2.2257    1.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9062    1.9497   -0.7039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6395    1.6813    0.6145 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  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
  5 21  1  0
  6 22  1  0
  6 23  1  0
 10 24  1  0
 10 25  1  0
 11 26  1  0
 11 27  1  0
 12 28  1  0
 12 29  1  0
 12 30  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-Hexenyl butanoic acid	Generator
(2E)-2-Hexenyl butyrate	HMDB
(e)-2-Hexen-1-ol, butanoate	HMDB
(e)-2-Hexenyl butanoate	HMDB
(e)-2-Hexenyl butyrate	HMDB
2-Hexenyl ester(Z)-butanoic acid	HMDB
FEMA 3926	HMDB
trans-2-Hexenyl butanoate	HMDB
trans-2-Hexenyl butyrate	HMDB
trans-2-Hexenyl N-butyrate	HMDB
trans-2-HEXENYLBUTYRATE	HMDB
(e)-2-Hexenyl butyric acid	Generator

Chemical Formula

C₁₀H₁₈O₂

Average Molecular Weight

170.2487

Monoisotopic Molecular Weight

170.13067982

IUPAC Name

(2E)-hex-2-en-1-yl butanoate

Traditional Name

(2E)-hex-2-en-1-yl butanoate

CAS Registry Number

53398-83-7

SMILES

CCC\C=C\COC(=O)CCC

InChI Identifier

InChI=1S/C10H18O2/c1-3-5-6-7-9-12-10(11)8-4-2/h6-7H,3-5,8-9H2,1-2H3/b7-6+

InChI Key

PCGACKLJNBBQGM-VOTSOKGWSA-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

Wax monoesters (LMFA07010585 )

Ontology

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0034581)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0034581)

Source

Endogenous

Endogenous (HMDB: HMDB0034581)

Plant

Plant (HMDB: HMDB0034581)

Animal

Animal (HMDB: HMDB0034581)

Exogenous

Food

Food (HMDB: HMDB0034581)

Fruit

Berry

Process

Naturally occurring process

Biological process

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0034581)

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0034581)

Cellular process

Cell signaling (HMDB: HMDB0034581)

Biochemical process

Lipid transport (HMDB: HMDB0034581)

Role

Biological role

Energy storage (HMDB: HMDB0034581)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0034581)

Food and nutrition

Food additive

Flavoring agent

Flavoring Agent (HMDB: HMDB0034581)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	191.00 to 193.00 °C. @ 760.00 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	0.22 g/L	ALOGPS
logP	3.28	ALOGPS
logP	3.07	ChemAxon
logS	-2.9	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	50.68 m³·mol⁻¹	ChemAxon
Polarizability	20.75 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]+	142.28	31661259
DarkChem	[M-H]-	138.938	31661259
DeepCCS	[M+H]+	140.237	30932474
DeepCCS	[M-H]-	137.13	30932474
DeepCCS	[M-2H]-	174.065	30932474
DeepCCS	[M+Na]+	149.55	30932474
AllCCS	[M+H]+	143.6	32859911
AllCCS	[M+H-H2O]+	139.8	32859911
AllCCS	[M+NH4]+	147.1	32859911
AllCCS	[M+Na]+	148.2	32859911
AllCCS	[M-H]-	144.4	32859911
AllCCS	[M+Na-2H]-	146.2	32859911
AllCCS	[M+HCOO]-	148.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-Hexenyl butanoate	CCC\C=C\COC(=O)CCC	1465.5	Standard polar	33892256
2-Hexenyl butanoate	CCC\C=C\COC(=O)CCC	1158.4	Standard non polar	33892256
2-Hexenyl butanoate	CCC\C=C\COC(=O)CCC	1220.4	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-Hexenyl butanoate EI-B (Non-derivatized)	splash10-00dl-9000000000-6614b9e4dedf9d8304ca	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 2-Hexenyl butanoate EI-B (Non-derivatized)	splash10-00dl-9000000000-6614b9e4dedf9d8304ca	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Hexenyl butanoate GC-MS (Non-derivatized) - 70eV, Positive	splash10-00gl-9100000000-7dc96cbf729eb1adc16f	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Hexenyl butanoate 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-Hexenyl butanoate 10V, Positive-QTOF	splash10-00di-9700000000-d9bfeec3622ea5da2ec7	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hexenyl butanoate 20V, Positive-QTOF	splash10-001i-9100000000-1385fa93611a6ddbc0a8	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hexenyl butanoate 40V, Positive-QTOF	splash10-052f-9000000000-bb60da36cb62f72a4e55	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hexenyl butanoate 10V, Negative-QTOF	splash10-014i-9600000000-50e37b36e55c95d124a4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hexenyl butanoate 20V, Negative-QTOF	splash10-014r-9100000000-75d2ad3ff9f83bae8759	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hexenyl butanoate 40V, Negative-QTOF	splash10-014l-9000000000-2e0ff834e4a91efcf0a5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hexenyl butanoate 10V, Positive-QTOF	splash10-053u-9000000000-a1c5aefd2ba9dba7f686	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hexenyl butanoate 20V, Positive-QTOF	splash10-0a4l-9000000000-372c53acbc3048c821b6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hexenyl butanoate 40V, Positive-QTOF	splash10-0a4l-9000000000-69a4a9bc438bfcc48c8c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hexenyl butanoate 10V, Negative-QTOF	splash10-014r-9400000000-195f8d58bff7814deb0b	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hexenyl butanoate 20V, Negative-QTOF	splash10-00kr-9000000000-6f4f78a084f216a399b6	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hexenyl butanoate 40V, Negative-QTOF	splash10-066u-9000000000-a47870f64c4f74830e98	2021-09-23	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-04	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB013094

KNApSAcK ID

C00035767

Chemspider ID

4509341

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5352461

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1026691

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-Hexenyl butanoate (HMDB0034581)

MOL for HMDB0034581 (2-Hexenyl butanoate)

3D MOL for HMDB0034581 (2-Hexenyl butanoate)

3D SDF for HMDB0034581 (2-Hexenyl butanoate)

3D-SDF for HMDB0034581 (2-Hexenyl butanoate)

PDB for HMDB0034581 (2-Hexenyl butanoate)

3D PDB for HMDB0034581 (2-Hexenyl butanoate)

SMILES for HMDB0034581 (2-Hexenyl butanoate)

INCHI for HMDB0034581 (2-Hexenyl butanoate)

Structure for HMDB0034581 (2-Hexenyl butanoate)

3D Structure for HMDB0034581 (2-Hexenyl butanoate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra