ContaminantDB: (Z)-3-HEXENYL(E)-2-METHYL-2-BUTENOATE

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

Record Information

Version

1.0

Creation Date

2016-05-19 02:14:49 UTC

Update Date

2016-11-09 01:09:45 UTC

Accession Number

CHEM006523

Identification

Common Name

(Z)-3-HEXENYL(E)-2-METHYL-2-BUTENOATE

Class

Small Molecule

Description

cis-3-Hexenyl tiglate is a flavouring ingredient.

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
cis-3-Hexenyl tiglic acid	Generator
(e,Z)-2-Methyl-2-butenoic acid 3-hexenyl ester	HMDB
(Z)-3-Hexenyl 2-methylcrotonate	HMDB
2-Methyl-(3Z)-3-hexen-1-yl ester(2E)-2-butenoic acid	HMDB
2-Methyl-(3Z)-3-hexenyl ester(2E)-2-butenoic acid	HMDB
2-Methyl-3-hexenyl ester(e,Z)-2-butenoic acid	HMDB
cis-3-Hexenyl-2-methyl-trans-2-butenoate	HMDB
cis-Hex-3-ene-1-yl trans-2-methyl-2-butenoate	HMDB
FEMA 3931	HMDB

Chemical Formula

C₁₁H₁₈O₂

Average Molecular Mass

182.259 g/mol

Monoisotopic Mass

182.131 g/mol

CAS Registry Number

67883-79-8

IUPAC Name

(3Z)-hex-3-en-1-yl (2E)-2-methylbut-2-enoate

Traditional Name

(3Z)-hex-3-en-1-yl (2E)-2-methylbut-2-enoate

SMILES

CC\C=C/CCOC(=O)C(\C)=C\C

InChI Identifier

InChI=1S/C11H18O2/c1-4-6-7-8-9-13-11(12)10(3)5-2/h5-7H,4,8-9H2,1-3H3/b7-6-,10-5+

InChI Key

JNWQKXUWZWKUAY-JQEGGOPCSA-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
Alpha,beta-unsaturated carboxylic ester
Enoate 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

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	0.2 g/L	ALOGPS
logP	3.56	ALOGPS
logP	3.55	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Basic)	-6.8	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	6	ChemAxon
Refractivity	56.28 m³·mol⁻¹	ChemAxon
Polarizability	21.73 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
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-001i-9000000000-fca4c39a00d243515a88	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	splash10-001i-6900000000-f178ec133a9564bb7775	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-9200000000-8e40b3d8aeb6777885f5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0f8c-9000000000-2a9ceb76cec2d21c8ec5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-4900000000-a8592de3d31fa8224717	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000t-9200000000-28888571988311de1bde	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a5a-9000000000-24d79d8675a3aa12e2c8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-3900000000-a73a08cbff081332d339	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-9000000000-ed13a12739ba80295aec	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9000000000-f30fef0bbcfc844c3e4c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-9100000000-5a4031d0f75c0b6ca685	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-053r-9000000000-29936bd9439e1ec0bcfc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9000000000-d51cb76310172885f864	Spectrum