ContaminantDB: (Z)-3-HEXENYL VALERATE

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-19 02:08:51 UTC

Update Date

2016-11-09 01:09:39 UTC

Accession Number

CHEM005991

Identification

Common Name

(Z)-3-HEXENYL VALERATE

Class

Small Molecule

Description

cis-3-Hexenyl pentanoate is found in herbs and spices. cis-3-Hexenyl pentanoate is a flavouring ingredient. cis-3-Hexenyl pentanoate is a constituent of Spanish oregano (Coridothymus capitatus), tabasco pepper (Capsicum frutescens

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	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

Chemical Formula

C₁₁H₂₀O₂

Average Molecular Mass

184.275 g/mol

Monoisotopic Mass

184.146 g/mol

CAS Registry Number

35852-46-1

IUPAC Name

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

Traditional Name

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

SMILES

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

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

Chemical Taxonomy

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

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

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

Spectra

Spectrum Type	Description	Splash Key	View
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-05o9-9000000000-3e1a4f898f761efb7fa6	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-05o9-9000000000-3e1a4f898f761efb7fa6	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-067r-9100000000-9bd7ac1dea826722b26d	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-6900000000-0ecf7c3d4fc231ff2c23	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001r-9200000000-8a91170520999c0c747c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000x-9000000000-7797b1f40e5a5996e66b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-7900000000-3314b5fde87697648df3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0f89-9600000000-a9afa5a6ba332b473ba0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-053u-9100000000-53a59491d385c2536193	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001j-9600000000-49947a2bc357741440cf	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001j-9200000000-d7f7ff05bf417511dd70	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001i-9000000000-cea4d2e538f7dc589f37	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-9100000000-c0e236488d69836bf2d0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-053r-9000000000-5c628d1fa5d320d7097e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9000000000-f591de1b9920ea72159f	Spectrum