Showing Compound (Z)-3-Hexenoic acid (FDB021772)

Record Information

Version

1.0

Creation date

2011-03-30 21:42:17 UTC

Update date

2018-05-29 01:52:27 UTC

Primary ID

FDB021772

Secondary Accession Numbers

FDB008089

Chemical Information

FooDB Name

(Z)-3-Hexenoic acid

Description

3-Hexenoic acid, also known as (3Z)-3-hexenoate or 6:1, N-3 cis, belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms. Based on a literature review a significant number of articles have been published on 3-Hexenoic acid.

CAS Number

4219-24-3

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
(3E)-3-Hexenoic acid	HMDB
(3Z)-3-Hexenoate	Generator
(3Z)-3-Hexenoic acid	ChEBI
(Z)-3-Hexenoate	Generator
(Z)-3-Hexenoic acid	ChEBI
(Z)-Hex-3-enoate	Generator
(Z)-Hex-3-enoic acid	ChEBI
2-Pentene-1-carboxylic acid	HMDB
3-Hexenoate	Generator
3-Hexenoic acid, 9CI; (Z)-form	db_source

Showing 1 to 10 of 22 entries

Predicted Properties

Property	Value	Source
Water Solubility	23.8 g/L	ALOGPS
logP	1.42	ALOGPS
logP	1.45	ChemAxon
logS	-0.68	ALOGPS
pKa (Strongest Acidic)	4.93	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	32.19 m³·mol⁻¹	ChemAxon
Polarizability	12.28 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

C6H10O2

IUPAC name

(3Z)-hex-3-enoic acid

InChI Identifier

InChI=1S/C6H10O2/c1-2-3-4-5-6(7)8/h3-4H,2,5H2,1H3,(H,7,8)/b4-3-

InChI Key

XXHDAWYDNSXJQM-ARJAWSKDSA-N

Isomeric SMILES

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

Average Molecular Weight

114.1424

Monoisotopic Molecular Weight

114.068079564

Classification

Description

Belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Medium-chain fatty acids

Alternative Parents

Substituents

Medium-chain fatty acid
Unsaturated fatty acid
Straight chain fatty acid
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

3-hexenoic acid (CHEBI:49284 )
Unsaturated fatty acids (LMFA01030779 )

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:

Biochemical pathway:

Lipid metabolism pathway

Chemical reaction:

Lipid peroxidation

Role

Industrial application:

Food and nutrition:

Flavoring agent

Biological role:

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Not Available
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 63.14%; H 8.83%; O 28.03%	DFC
Melting Point	Not Available
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
GC-MS	3-Hexenoic acid, non-derivatized, GC-MS Spectrum	splash10-07dx-9000000000-1796c6f6412740199482	Spectrum
GC-MS	3-Hexenoic acid, non-derivatized, GC-MS Spectrum	splash10-07dx-9000000000-1796c6f6412740199482	Spectrum
Predicted GC-MS	3-Hexenoic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-014l-9000000000-eb72564cfd5feb1960c7	Spectrum
Predicted GC-MS	3-Hexenoic acid, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-00y0-9200000000-56b6bd5e2a77ed8654b2	Spectrum
Predicted GC-MS	3-Hexenoic acid, 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	splash10-014j-9600000000-706d2cd2eb15a01e605e	2016-08-02	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-9100000000-458c566c19cf4bd17e62	2016-08-02	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-1003-9000000000-412d1aed22bbc24c8302	2016-08-02	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-2900000000-8762b18dddd2835fa1a2	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03xr-9800000000-dc5efb5d4456c273153e	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0aou-9000000000-f8d506b9b12a169a61dd	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-9300000000-319fba10b832c88f088a	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004j-9000000000-dab61623902cf6d314ac	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014i-9000000000-09cfa6130f7c69f8a348	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014j-9000000000-07a2d7995f6679950bec	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00kf-9000000000-21ed5a3e34951b31ff26	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0553-9000000000-777b6e38e565836f5ae1	2021-09-22	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

4511190

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

5355152

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB31501

CRC / DFC (Dictionary of Food Compounds) ID

DBR88-Y:KYH44-O

EAFUS ID

Not Available

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

rw1445951

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
acid	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
cheesy	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
fruity	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
grass	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
green	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
sweaty	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.