Showing Compound 2-Hexenyl valerate (FDB017571)

Record Information

Version

1.0

Creation date

2010-04-08 22:13:10 UTC

Update date

2015-07-20 23:39:50 UTC

Primary ID

FDB017571

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

2-Hexenyl valerate

Description

2-Hexenyl valerate 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 2-Hexenyl valerate.

CAS Number

56922-74-8

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
2-Hexenyl valeric acid	Generator
(2E)-2-Hexenyl pentanoate	HMDB
(e)-2-Hexenyl pentanoate	HMDB
(e)-2-Hexenyl valerate	HMDB
(e)-Hex-2-enyl valerate	HMDB
(Z)-2-Hexenyl pentanoate	HMDB
2-Hexenyl ester(e)-pentanoic acid	HMDB
FEMA 3935	HMDB
Pentanoic acid, (2E)-2-hexen-1-yl ester	HMDB
Pentanoic acid, (2E)-2-hexenyl ester	HMDB
Propyl S-2-(dimethylamino)ethyl propylphosphonofluoridate	HMDB
S-[2-(dimethylamino)Ethyl] O-propyl propylphosphonothioate	HMDB
trans-2-Hexenyl pentanoate	HMDB
trans-2-Hexenyl valerate	HMDB
(E)-2-Hexenyl pentanoate	biospider
(E)-2-Hexenyl valerate	biospider
(E)-Hex-2-enyl valerate	biospider
2-Hexenyl valerate	db_source
Pentanoic acid, 2-hexenyl ester, (E)-	biospider
Propyl S-2-(dimethylamino)ethyl propylonofluoridate	HMDB
Propyl S-2-(dimethylamino)ethyl Propylphosphonofluoridate	biospider
S-[2-(dimethylamino)Ethyl] O-propyl propylonothioate	HMDB
S-[2-(Dimethylamino)ethyl] o-propyl propylphosphonothioate	biospider

Predicted Properties

Property	Value	Source
Water Solubility	0.071 g/L	ALOGPS
logP	3.86	ALOGPS
logP	3.52	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Basic)	-7	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	8	ChemAxon
Refractivity	55.28 m³·mol⁻¹	ChemAxon
Polarizability	22.95 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C11H20O2

IUPAC name

(2E)-hex-2-en-1-yl pentanoate

InChI Identifier

InChI=1S/C11H20O2/c1-3-5-7-8-10-13-11(12)9-6-4-2/h7-8H,3-6,9-10H2,1-2H3/b8-7+

InChI Key

WDXAMNXWZLXISB-BQYQJAHWSA-N

Isomeric SMILES

CCCCC(=O)OC\C=C\CCC

Average Molecular Weight

184.2753

Monoisotopic Molecular Weight

184.146329884

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
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

Cell and elements:

Extracellular

Subcellular:

Process

Naturally occurring process:

Biological process:

Biochemical process:

Chemical reaction:

Lipid peroxidation

Biochemical pathway:

Lipid metabolism pathway

Cellular process:

Cell signaling

Role

Industrial application:

Food and nutrition:

Flavoring agent

Biological role:

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Not Available
Physical Description	Not Available
Mass Composition	C 71.70%; H 10.94%; O 17.36%	DFC
Melting Point	Not Available
Boiling Point	Not Available
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
GC-MS	2-Hexenyl valerate, non-derivatized, GC-MS Spectrum	splash10-052r-9000000000-171a784619598ba93d51	Spectrum
GC-MS	2-Hexenyl valerate, non-derivatized, GC-MS Spectrum	splash10-052r-9000000000-171a784619598ba93d51	Spectrum
Predicted GC-MS	2-Hexenyl valerate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-053r-9100000000-1ac76d0f1f8aa86ad3cd	Spectrum
Predicted GC-MS	2-Hexenyl valerate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	2-Hexenyl valerate, 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	splash10-000i-9800000000-b2896844f3cec5548db9	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-9000000000-3d81c3fa607ccea5dd6d	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000f-9000000000-a66597584c1e5273e1a5	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-7900000000-66662b9904d749f52ce9	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0f89-9600000000-57d2dfc4b10675810464	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-053u-9000000000-a4bd09419ab29bf18c51	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-9100000000-6f0d23b0bb3e8f492878	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-053r-9000000000-8b8aee363d5e7f10a124	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9000000000-cba152dc24a488bae176	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000t-9400000000-cf8d00250dbd23d61e8a	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001j-9200000000-201c3d725700a8a4865e	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001i-9000000000-d73a861700a8453ce5db	2021-09-24	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

4509760

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

5352974

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB38273

CRC / DFC (Dictionary of Food Compounds) ID

CPH40-P:KYH49-T

EAFUS ID

1667

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

rw1026891

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
green	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.
apple	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
banana	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
pineapple	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
cognac	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.