ContaminantDB: (E)-2-HEXENYL BUTYRATE

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-19 02:08:41 UTC

Update Date

2016-11-09 01:09:39 UTC

Accession Number

CHEM005977

Identification

Common Name

(E)-2-HEXENYL BUTYRATE

Class

Small Molecule

Description

2-Hexenyl butanoate is found in highbush blueberry. 2-Hexenyl butanoate is a flavouring agent

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

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 Mass

170.249 g/mol

Monoisotopic Mass

170.131 g/mol

CAS Registry Number

53398-83-7

IUPAC Name

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

Traditional Name

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

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 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted 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	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-00dl-9000000000-6614b9e4dedf9d8304ca	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-00dl-9000000000-6614b9e4dedf9d8304ca	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-00gl-9100000000-7dc96cbf729eb1adc16f	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-9700000000-d9bfeec3622ea5da2ec7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-9100000000-1385fa93611a6ddbc0a8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9000000000-bb60da36cb62f72a4e55	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-9600000000-50e37b36e55c95d124a4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014r-9100000000-75d2ad3ff9f83bae8759	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014l-9000000000-2e0ff834e4a91efcf0a5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-053u-9000000000-a1c5aefd2ba9dba7f686	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4l-9000000000-372c53acbc3048c821b6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4l-9000000000-69a4a9bc438bfcc48c8c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014r-9400000000-195f8d58bff7814deb0b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00kr-9000000000-6f4f78a084f216a399b6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-066u-9000000000-a47870f64c4f74830e98	Spectrum