ContaminantDB: ALLYL SORBATE

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

Record Information

Version

1.0

Creation Date

2016-05-19 01:53:30 UTC

Update Date

2016-11-09 01:09:24 UTC

Accession Number

CHEM004668

Identification

Common Name

ALLYL SORBATE

Class

Small Molecule

Description

2-Propenyl 2,4-hexadienoate is a flavouring ingredien

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Propenyl 2,4-hexadienoic acid	Generator
(e,e)-2-Propenyl 2,4-hexadienoate	HMDB
2,4-Hexadienoic acid, 2-propenyl ester	HMDB
2-Propen-1-yl ester(2E,4E)-2,4-hexadienoic acid	HMDB
2-Propenyl ester(2E,4E)-2,4-hexadienoic acid	HMDB
2-Propenyl ester(e,e)-2,4-hexadienoic acid	HMDB
Allyl (2E,4E)-2,4-hexadienoate	HMDB
Allyl 2,4-hexadienoate	HMDB
Allyl hexa-2,4-dienoate	HMDB
Allyl hexadienoate	HMDB
Allyl sorbate	HMDB
Sorbic acid, allyl ester	HMDB
trans,trans-2-Propenyl 2,4-hexadienoate	HMDB

Chemical Formula

C₉H₁₂O₂

Average Molecular Mass

152.190 g/mol

Monoisotopic Mass

152.084 g/mol

CAS Registry Number

7493-75-6

IUPAC Name

prop-2-en-1-yl (2E,4E)-hexa-2,4-dienoate

Traditional Name

prop-2-en-1-yl (2E,4E)-hexa-2,4-dienoate

SMILES

C\C=C\C=C\C(=O)OCC=C

InChI Identifier

InChI=1S/C9H12O2/c1-3-5-6-7-9(10)11-8-4-2/h3-7H,2,8H2,1H3/b5-3+,7-6+

InChI Key

CVNZYQJBZIJLCL-TWTPFVCWSA-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	0.3 g/L	ALOGPS
logP	2.55	ALOGPS
logP	2.56	ChemAxon
logS	-2.7	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	5	ChemAxon
Refractivity	47.22 m³·mol⁻¹	ChemAxon
Polarizability	17.03 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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)	splash10-014v-9100000000-e91fdbb9ce14515b74d7	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-014v-9100000000-e91fdbb9ce14515b74d7	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-00kb-9200000000-3a1420d3fcf020594607	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	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	splash10-0udi-6900000000-212f20faaa58923dfb80	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-9100000000-279fee351c0ab2c6e55a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0udi-9000000000-f8695b49ba901da83101	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udl-6900000000-b305cd28e2cad8f95131	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03dl-9700000000-15d8c78892f3d5cb9ca7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9100000000-96445b3d1a1223480538	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03dl-9800000000-7816a6b78056bcfc07de	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-9200000000-3db3e00bdc1ddef9a75c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-02t9-9000000000-4a35d11992494d5c281c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-07bb-9300000000-f6d066cc883f48e4d09e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014l-9000000000-671a05757e8db60558d1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-016r-9000000000-62f0c5fb0647b212a086	Spectrum