Showing Compound Methyl sorbate (FDB000739)

Record Information

Version

1.0

Creation date

2010-04-08 22:04:41 UTC

Update date

2015-07-20 21:33:51 UTC

Primary ID

FDB000739

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Methyl sorbate

Description

Methyl sorbate belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Based on a literature review a small amount of articles have been published on Methyl sorbate.

CAS Number

689-89-4

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
(e,e)-2,4-Hexadienoic acid methyl ester	HMDB
(E,E)-2,4-hexadienoic acid methyl ester	biospider
(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
2,4-Hexadienoic acid, methyl ester (9CI)	biospider
2,4-Hexadienoic acid, methyl ester, (2E,4E)-	biospider
2,4-Hexadienoic acid, methyl ester, (E,E)-	biospider
2-trans,4-trans-Methyl sorbate	HMDB

Showing 1 to 10 of 32 entries

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	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C7H10O2

IUPAC name

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

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

Isomeric SMILES

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

Average Molecular Weight

126.1531

Monoisotopic Molecular Weight

126.068079564

Classification

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

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Biological:

Animal

Biological location:

Biofluid and excreta:

Urine

Subcellular:

Cell and elements:

Extracellular

Process

Naturally occurring process:

Biological process:

Biochemical process:

Chemical reaction:

Lipid peroxidation

Biochemical pathway:

Lipid metabolism pathway

Cellular process:

Cell signaling

Role

Biological role:

Industrial application:

Food and nutrition:

Flavoring agent

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Bp20 70°	DFC
Charge	Not Available
Density	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	C 66.65%; H 7.99%; O 25.36%	DFC
Melting Point	Mp 5°	DFC
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
GC-MS	Methyl sorbate, non-derivatized, GC-MS Spectrum	splash10-02t9-9600000000-644e86a7cf81a828f04e	Spectrum
GC-MS	Methyl sorbate, non-derivatized, GC-MS Spectrum	splash10-0401-8900000000-29d57d8fbbe1a767d341	Spectrum
GC-MS	Methyl sorbate, non-derivatized, GC-MS Spectrum	splash10-004i-1900000000-eb1a9dd3ee8621c4933a	Spectrum
GC-MS	Methyl sorbate, non-derivatized, GC-MS Spectrum	splash10-014i-9100000000-6c402f3f828ad7813f02	Spectrum
GC-MS	Methyl sorbate, non-derivatized, GC-MS Spectrum	splash10-02t9-9600000000-644e86a7cf81a828f04e	Spectrum
GC-MS	Methyl sorbate, non-derivatized, GC-MS Spectrum	splash10-0401-8900000000-29d57d8fbbe1a767d341	Spectrum
GC-MS	Methyl sorbate, non-derivatized, GC-MS Spectrum	splash10-004i-1900000000-eb1a9dd3ee8621c4933a	Spectrum
GC-MS	Methyl sorbate, non-derivatized, GC-MS Spectrum	splash10-014i-9100000000-6c402f3f828ad7813f02	Spectrum
Predicted GC-MS	Methyl sorbate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-016r-9100000000-db21d9e5fa3e5ab98e97	Spectrum
Predicted GC-MS	Methyl sorbate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004j-9600000000-5743d3c0155f1c9b0ea9	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0ufr-9200000000-0a4af525ad1fe34c0026	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0udi-9000000000-6711e1dd39204ef88bc9	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-5900000000-ec9a2cb10acf1084d611	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004l-9600000000-546dc27b7df4b506a06f	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000000000-4d6f80d79ef5b93b00a8	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-9000000000-08485aaf085c13d5129a	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004l-9000000000-7643075051c69ab19407	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-03xr-9000000000-e9908d8a358867139b55	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-9000000000-860e38eee22406024c2c	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-9000000000-73af235443806c415e3b	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014i-9000000000-b8281b4aa57903036d9f	2021-09-25	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

4481192

ChEMBL ID

CHEMBL250421

KEGG Compound ID

Not Available

Pubchem Compound ID

5323650

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB29582

CRC / DFC (Dictionary of Food Compounds) ID

GMZ10-P:BGR95-L

EAFUS ID

2496

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

rw1037591

SuperScent ID

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

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Food	Content Range	Average	Reference

Processing...

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

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Flavor	Citations
fruity	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
licorice	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
pungent	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.