Showing Compound Methyl (E)-3-hexenoate (FDB008095)

Record Information

Version

1.0

Creation date

2010-04-08 22:07:55 UTC

Update date

2019-11-26 03:02:05 UTC

Primary ID

FDB008095

Secondary Accession Numbers

FDB017567

Chemical Information

FooDB Name

Methyl (E)-3-hexenoate

Description

Methyl (Z)-3-hexenoate belongs to the class of organic compounds known as fatty acid methyl esters. Fatty acid methyl esters are compounds containing a fatty acid that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=fatty aliphatic tail or organyl group and R'=methyl group. Based on a literature review a small amount of articles have been published on Methyl (Z)-3-hexenoate.

CAS Number

2396-78-3

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
Methyl (Z)-3-hexenoic acid	Generator
3-Hexenoic acid, methyl ester	HMDB
FEMA 3364	HMDB
Methyl (3E)-3-hexenoate	HMDB
Methyl (e)-hex-3-enoate	HMDB
Methyl 3-hexenoate	HMDB
Methyl ester(3E)-3-hexenoic acid	HMDB
Methyl ester(e)-3-hexenoic acid	HMDB
Methyl hex-3-enoate	HMDB
Methyl hydrosorbate	HMDB
Methyl trans-3-hexenoate	HMDB
Methyl (e)-3-hexenoic acid	Generator
3-Hexenoic acid, methyl ester, (3E)-	biospider
3-Hexenoic acid, methyl ester, (E)-	biospider
Methyl (E)-hex-3-enoate	biospider

Predicted Properties

Property	Value	Source
Water Solubility	3.85 g/L	ALOGPS
logP	2.08	ALOGPS
logP	1.59	ChemAxon
logS	-1.5	ALOGPS
pKa (Strongest Basic)	-7.1	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	36.96 m³·mol⁻¹	ChemAxon
Polarizability	14.66 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

C7H12O2

IUPAC name

methyl (3Z)-hex-3-enoate

InChI Identifier

InChI=1S/C7H12O2/c1-3-4-5-6-7(8)9-2/h4-5H,3,6H2,1-2H3/b5-4-

InChI Key

XEAIHUDTEINXFG-PLNGDYQASA-N

Isomeric SMILES

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

Average Molecular Weight

128.169

Monoisotopic Molecular Weight

128.083729628

Classification

Description

Belongs to the class of organic compounds known as fatty acid methyl esters. Fatty acid methyl esters are compounds containing a fatty acid that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=fatty aliphatic tail or organyl group and R'=methyl group.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acid esters

Direct Parent

Fatty acid methyl esters

Alternative Parents

Substituents

Fatty acid methyl 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

Industrial application:

Biological role:

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Not Available
Physical Description	Not Available
Mass Composition	C 65.60%; H 9.44%; O 24.97%	DFC
Melting Point	Not Available
Boiling Point	Bp34 67-68°	DFC
Experimental Water Solubility	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Isoelectric point	Not Available
Charge	Not Available
Optical Rotation	Not Available
Spectroscopic UV Data	Not Available
Density	Not Available
Refractive Index	Not Available

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	Methyl (E)-3-hexenoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-05mo-9100000000-e39300cbb58274acd402	Spectrum
Predicted GC-MS	Methyl (E)-3-hexenoate, 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-9700000000-a2e9f766a1b0e19b7b52	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-05r1-9300000000-affd5717272722910280	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0pbc-9000000000-00d33188a50c63305807	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-5900000000-d635e296f9d2e5493310	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004j-9700000000-c892169952088134cf01	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000000000-fe7bde94fcb26ef10ef7	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-9400000000-dab7248b81babaec7227	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004m-9000000000-e15227da60fe307ba866	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014i-9000000000-b13a811c5eb2f432df30	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0691-9100000000-010c61161a9815254265	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00mo-9000000000-90571345ad7e68e3ee74	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00ko-9000000000-84e5bb862f0ca8d17e65	2021-09-23	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

Not Available

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

5362782

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

Not Available

CRC / DFC (Dictionary of Food Compounds) ID

DBR88-Y:DBS63-S

EAFUS ID

2361

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

rw1035941

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

Food	Content Range	Average	Reference
Food			Reference

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

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