ContaminantDB: cis-3-Hexenyl crotonate

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

Record Information

Version

1.0

Creation Date

2016-05-25 23:21:14 UTC

Update Date

2016-11-09 01:18:21 UTC

Accession Number

CHEM026931

Identification

Common Name

cis-3-Hexenyl crotonate

Class

Small Molecule

Description

cis-3-Hexenyl crotonate is used as a food additive [EAFUS] ("EAFUS: Everything Added to Food in the United States. [http://www.eafus.com/]")

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
cis-3-Hexenyl crotonic acid	Generator
(3E)-3-Hexen-1-yl ester(2E)-2-butenoic acid	HMDB
(3E)-3-Hexenyl ester(2E)-2-butenoic acid	HMDB
(3Z)-3-Hexen-1-yl ester(2E)-2-butenoic acid	HMDB
(3Z)-3-Hexenyl (2Z)-2-butenoate	HMDB
(3Z)-3-Hexenyl ester(2E)-2-butenoic acid	HMDB
(e)-3-Hexenyl crotonate	HMDB
(Z)-3-Hexenyl (e)-2-butenoate	HMDB
(Z)-3-Hexenyl crotonate	HMDB
cis-3-Hexenyl trans-2-butenoate	HMDB

Chemical Formula

C₁₀H₁₆O₂

Average Molecular Mass

168.233 g/mol

Monoisotopic Mass

168.115 g/mol

CAS Registry Number

65405-80-3

IUPAC Name

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

Traditional Name

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

SMILES

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

InChI Identifier

InChI=1S/C10H16O2/c1-3-5-6-7-9-12-10(11)8-4-2/h4-6,8H,3,7,9H2,1-2H3/b6-5-,8-4+

InChI Key

KITGYVIOYOCIIE-QNMAEOQASA-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	0.11 g/L	ALOGPS
logP	2.95	ALOGPS
logP	3.15	ChemAxon
logS	-3.2	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	51.93 m³·mol⁻¹	ChemAxon
Polarizability	19.35 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)	splash10-014i-9000000000-c727e746c3c867f93a01	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-014i-9000000000-c727e746c3c867f93a01	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-014i-9000000000-6e03b536e82b58d3590d	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	splash10-014i-7900000000-2291fc990c0972aa308b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00lr-9100000000-e5a8307ae04105f9b18c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0frx-9000000000-dce9f235edeb18a638dc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-9700000000-b485ae3c24cdd1dc8336	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014r-9100000000-1d29fe73e0390deddeec	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014u-9000000000-c0893a61f7bd827690d9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-9800000000-10769e75a966913e4260	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-9000000000-9a6a10dfecb6fcca78e5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00kf-9000000000-fc9809098983e5c3f63c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-067i-9000000000-a88a872ba617fa021174	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0api-9000000000-490ed30c6805f3a97685	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0ar3-9000000000-42a1694300cdc675a7a3	Spectrum