ContaminantDB: CIS-3-HEXENYL HEXANOATE

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

Record Information

Version

1.0

Creation Date

2016-05-19 01:58:39 UTC

Update Date

2016-11-09 01:09:29 UTC

Accession Number

CHEM005151

Identification

Common Name

CIS-3-HEXENYL HEXANOATE

Class

Small Molecule

Description

cis-3-Hexenyl hexanoate is found in citrus. cis-3-Hexenyl hexanoate is a constituent of tabasco peppers (Capsicum frutescens). Aroma component of green tea. Also present in orange peel oil, guava fruit, feijoa fruit, purple passion fruit and other fruits. cis-3-Hexenyl hexanoate is a flavouring agent.

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
cis-3-Hexenyl hexanoic acid	Generator
(3Z)-3-Hexenyl hexanoate	HMDB
(Z)-3-Hexen-1-ol, hexanoate	HMDB
(Z)-3-Hexenyl hexanoate	HMDB
(Z)-Hex-3-enyl hexanoate	HMDB
3-Hexen-1-ol hexanoate, cis	HMDB
3-Hexenyl ester(Z)-hexanoic acid	HMDB
cis-3-Hexenyl caproate	HMDB
cis-3-Hexenyl caproate (hexanoate)	HMDB
cis-3-Hexenyl hexoate	HMDB
cis-3-Hexenyl N-hexanoate	HMDB
cis-beta -Hexenyl caproate	HMDB
cis-Hexanoic acid, 3-hexenyl ester	HMDB
FEMA 3403	HMDB
Hexanoate(Z)-3-hexen-1-ol	HMDB
Hexanoic acid, (3Z)-3-hexen-1-yl ester	HMDB
Hexanoic acid, (3Z)-3-hexenyl ester	HMDB
Hexanoic acid, 3-hexenyl ester	HMDB
N-Caproic acid cis-3-hexenyl ester	HMDB
(Z)-3-Hexenyl hexanoic acid	Generator

Chemical Formula

C₁₂H₂₂O₂

Average Molecular Mass

198.302 g/mol

Monoisotopic Mass

198.162 g/mol

CAS Registry Number

31501-11-8

IUPAC Name

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

Traditional Name

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

SMILES

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

InChI Identifier

InChI=1S/C12H22O2/c1-3-5-7-9-11-14-12(13)10-8-6-4-2/h5,7H,3-4,6,8-11H2,1-2H3/b7-5-

InChI Key

RGACQXBDYBCJCY-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

Wax monoesters (LMFA07010594 )

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	0.024 g/L	ALOGPS
logP	4.41	ALOGPS
logP	3.81	ChemAxon
logS	-3.9	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	9	ChemAxon
Refractivity	60.03 m³·mol⁻¹	ChemAxon
Polarizability	24.38 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
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-001l-9200000000-6b8bf26be0b89f832734	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	splash10-0002-6900000000-60bec3c7e65911e262ea	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001j-9200000000-4188927f3a46e915411f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0536-9000000000-0e2ff7ec5d5432598d88	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-7900000000-3b843d69c5d696b4a4e6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00kb-9800000000-16645f3f41eb56d0cd95	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-05mn-9100000000-aee95e7003d3f7477494	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-9300000000-16d125a0b88c2beb4311	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-9300000000-50a82c936e6d627c174a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0002-9000000000-15430215c9611d4361e5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-9100000000-7557f7e2d6a690fbe62c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-9000000000-7ec4d612cc342b3538a1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a5c-9000000000-079f8ad4c0ad555edbc2	Spectrum