ContaminantDB: METHYL SORBATE

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

Record Information

Version

1.0

Creation Date

2016-05-19 02:17:10 UTC

Update Date

2016-11-09 01:09:47 UTC

Accession Number

CHEM006737

Identification

Common Name

METHYL SORBATE

Class

Small Molecule

Description

Methyl sorbate is a flavouring ingredien

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Methyl sorbic acid	Generator
(e,e)-2,4-Hexadienoic acid methyl ester	HMDB
(e,e)-Methyl 2,4-hexadienoate	HMDB
(e,e)-Methyl sorbate	HMDB
2,4-Hexadienoic acid, methyl ester	HMDB
2,4-Hexadienoic acid, methyl ester (9ci)	HMDB
2-trans,4-trans-Methyl sorbate	HMDB
2-trans-4-trans-Methyl sorbate	HMDB
FEMA 3714	HMDB
Methyl (2E,4E)-2,4-hexadienoate	HMDB
Methyl (2E,4E)-hexadienoate	HMDB
Methyl (e,e)-2,4-hexadienoate	HMDB
Methyl (e,e)-hexa-2,4-dienoate	HMDB
Methyl (e,e)-sorbate	HMDB
Methyl 2,4-hexadienoate	HMDB
Methyl ester(2E,4E)-2,4-hexadienoic acid	HMDB
Methyl ester(e,e)-2,4-hexadienoic acid	HMDB
Methyl ester(e,e)-sorbic acid	HMDB
Methyl hexa-2,4-dienoate	HMDB
Methyl trans,trans-sorbate	HMDB
Sorbic acid, methyl ester	HMDB

Chemical Formula

C₇H₁₀O₂

Average Molecular Mass

126.153 g/mol

Monoisotopic Mass

126.068 g/mol

CAS Registry Number

689-89-4

IUPAC Name

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

Traditional Name

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

SMILES

COC(=O)\C=C\C=C\C

InChI Identifier

InChI=1S/C7H10O2/c1-3-4-5-6-7(8)9-2/h3-6H,1-2H3/b4-3+,6-5+

InChI Key

KWKVAGQCDSHWFK-VNKDHWASSA-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
Methyl 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	1.65 g/L	ALOGPS
logP	1.89	ALOGPS
logP	1.83	ChemAxon
logS	-1.9	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	3	ChemAxon
Refractivity	38.05 m³·mol⁻¹	ChemAxon
Polarizability	14.08 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)	splash10-02t9-9600000000-644e86a7cf81a828f04e	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0401-8900000000-29d57d8fbbe1a767d341	Spectrum
GC-MS	GC-MS Spectrum - CI-B (Non-derivatized)	splash10-004i-1900000000-eb1a9dd3ee8621c4933a	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-014i-9100000000-6c402f3f828ad7813f02	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-02t9-9600000000-644e86a7cf81a828f04e	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0401-8900000000-29d57d8fbbe1a767d341	Spectrum
GC-MS	GC-MS Spectrum - CI-B (Non-derivatized)	splash10-004i-1900000000-eb1a9dd3ee8621c4933a	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-014i-9100000000-6c402f3f828ad7813f02	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-016r-9100000000-db21d9e5fa3e5ab98e97	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	splash10-004j-9600000000-5743d3c0155f1c9b0ea9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0ufr-9200000000-0a4af525ad1fe34c0026	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0udi-9000000000-6711e1dd39204ef88bc9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-5900000000-ec9a2cb10acf1084d611	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004l-9600000000-546dc27b7df4b506a06f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000000000-4d6f80d79ef5b93b00a8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-9000000000-08485aaf085c13d5129a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004l-9000000000-7643075051c69ab19407	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-03xr-9000000000-e9908d8a358867139b55	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-9000000000-860e38eee22406024c2c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-9000000000-73af235443806c415e3b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014i-9000000000-b8281b4aa57903036d9f	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum