Showing Compound cis-3-Hexenyl pentanoate (FDB008354)

Record Information

Version

1.0

Creation date

2010-04-08 22:08:02 UTC

Update date

2019-11-26 03:02:31 UTC

Primary ID

FDB008354

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

cis-3-Hexenyl pentanoate

Description

cis-3-Hexenyl pentanoate 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 cis-3-Hexenyl pentanoate.

CAS Number

35852-46-1

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
cis-3-Hexenyl pentanoic acid	Generator
(3Z)-3-Hexenyl pentanoate	HMDB
(e)-3-Hexen-1-ol, pentanoate	HMDB
(e)-Hex-3-enyl valerate	HMDB
(Z)-3-Hexen-1-ol, pentanoate	HMDB
(Z)-3-Hexenyl pentanoate	HMDB
(Z)-3-Hexenyl valerate	HMDB
(Z)-Hex-3-enyl valerate	HMDB
2,2-Dimethylpropyl ethylphosphonofluoridate	HMDB
3-Hexenyl ester(Z)-pentanoic acid	HMDB
3-Hexenyl ester(Z)-valeric acid	HMDB
cis-3-Hexenyl N-valerate	HMDB
cis-3-Hexenyl valerate	HMDB
FEMA 3936	HMDB
Neopentyl ethylphosphonofluoridoate	HMDB
Pentanoic acid, (3Z)-3-hexen-1-yl ester	HMDB
Pentanoic acid, (3Z)-3-hexenyl ester	HMDB
Z-3-Hexenyl valerate	HMDB
(E)-3-Hexen-1-ol, pentanoate	biospider
(E)-Hex-3-enyl valerate	biospider
(Z)-3-hexenyl pentanoate	biospider
2,2-Dimethylpropyl ethylonofluoridate	HMDB
cis-3-Hexenyl pentanoate	db_source
Neopentyl ethylonofluoridoate	HMDB
Pentanoic acid, 3-hexenyl ester, (Z)-	biospider
Valeric acid, 3-hexenyl ester, (Z)-	biospider

Predicted Properties

Property	Value	Source
Water Solubility	0.083 g/L	ALOGPS
logP	3.79	ALOGPS
logP	3.36	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	55.43 m³·mol⁻¹	ChemAxon
Polarizability	22.66 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

(3Z)-hex-3-en-1-yl pentanoate

InChI Identifier

InChI=1S/C11H20O2/c1-3-5-7-8-10-13-11(12)9-6-4-2/h5,7H,3-4,6,8-10H2,1-2H3/b7-5-

InChI Key

XPFTVTFOOTVHIA-ALCCZGGFSA-N

Isomeric SMILES

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

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:

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

Biological role:

Industrial application:

Food and nutrition:

Flavoring agent

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	Bp20 108°	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
GC-MS	cis-3-Hexenyl pentanoate, non-derivatized, GC-MS Spectrum	splash10-05o9-9000000000-3e1a4f898f761efb7fa6	Spectrum
GC-MS	cis-3-Hexenyl pentanoate, non-derivatized, GC-MS Spectrum	splash10-05o9-9000000000-3e1a4f898f761efb7fa6	Spectrum
Predicted GC-MS	cis-3-Hexenyl pentanoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-067r-9100000000-9bd7ac1dea826722b26d	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-6900000000-0ecf7c3d4fc231ff2c23	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001r-9200000000-8a91170520999c0c747c	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000x-9000000000-7797b1f40e5a5996e66b	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-7900000000-3314b5fde87697648df3	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0f89-9600000000-a9afa5a6ba332b473ba0	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-053u-9100000000-53a59491d385c2536193	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001j-9600000000-49947a2bc357741440cf	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001j-9200000000-d7f7ff05bf417511dd70	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001i-9000000000-cea4d2e538f7dc589f37	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-9100000000-c0e236488d69836bf2d0	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-053r-9000000000-5c628d1fa5d320d7097e	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9000000000-f591de1b9920ea72159f	Spectrum

NMR

Not Available

External Links

ChemSpider ID

4519170

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

5367682

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB31691

CRC / DFC (Dictionary of Food Compounds) ID

GPT98-M:DGY49-F

EAFUS ID

1668

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

rw1026901

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.
pear	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
kiwi	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
unripe banana	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
tropical	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.