ContaminantDB: ETHYL SORBATE

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

Record Information

Version

1.0

Creation Date

2016-05-19 02:05:27 UTC

Update Date

2016-11-09 01:09:35 UTC

Accession Number

CHEM005704

Identification

Common Name

ETHYL SORBATE

Class

Small Molecule

Description

Ethyl sorbate is a flavouring ingredient.

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Ethyl sorbic acid	Generator
(e,e)-Ethyl 2,4-hexadienoate	HMDB
2,4-Hexadienoic acid, ethyl ester	HMDB
2,4-Hexadienoic acid, ethyl ester (9ci)	HMDB
2,4-Hexadienoic acid, ethyl ester, (e,e)- (9ci)	HMDB
2,4-Hexadienoic acid, ethyl ester, (e,e)-)	HMDB
Ethyl (2E,4E)-2,4-hexadienoate	HMDB
Ethyl (e,e)-2,4-hexadienoate	HMDB
Ethyl 2,4-hexadienoate	HMDB
Ethyl ester(2E,4E)-2,4-hexadienoic acid	HMDB
Ethyl ester(e,e)-2,4-hexadienoic acid	HMDB
Ethyl hexa-2,4-dienoate	HMDB
Ethyl trans,trans-2,4-hexadienoate	HMDB
FEMA 2459	HMDB
Sorbic acid, ethyl ester	HMDB

Chemical Formula

C₈H₁₂O₂

Average Molecular Mass

140.180 g/mol

Monoisotopic Mass

140.084 g/mol

CAS Registry Number

2396-84-1

IUPAC Name

ethyl (2E,4E)-hexa-2,4-dienoate

Traditional Name

ethyl (2E,4E)-hexa-2,4-dienoate

SMILES

CCOC(=O)\C=C\C=C\C

InChI Identifier

InChI=1S/C8H12O2/c1-3-5-6-7-8(9)10-4-2/h3,5-7H,4H2,1-2H3/b5-3+,7-6+

InChI Key

OZZYKXXGCOLLLO-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	1.19 g/L	ALOGPS
logP	2.6	ALOGPS
logP	2.18	ChemAxon
logS	-2.1	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	4	ChemAxon
Refractivity	42.8 m³·mol⁻¹	ChemAxon
Polarizability	15.82 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)	splash10-014j-9000000000-9a19a8aabe4950080f4a	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-014j-9000000000-9a19a8aabe4950080f4a	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0002-9100000000-ee1a8a6daab466b41db9	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	splash10-0006-6900000000-9a087ad79ea84a7ca074	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udj-9100000000-e491f4d2f1546dbbc9a4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0udi-9000000000-72087bc48c20dc3e4332	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000l-7900000000-9104739390d08892867e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000f-9300000000-7db38241db74f188ed5b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0007-9000000000-504c54fea35a93bda94d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00kb-9000000000-8bd45fd7bc4f818a9c2c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-9000000000-67fca42b4120dcfcc30e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014i-9000000000-6787a9af275d4a3f3fe8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0007-9200000000-7d50a5d62c50b1f2dd80	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004l-9000000000-90effecf43034f9e6778	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-03di-9000000000-9bf0158e5997b58585b3	Spectrum