ContaminantDB: CIS-3-HEXEN-1-YL ACETATE

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

Record Information

Version

1.0

Creation Date

2016-05-19 01:58:37 UTC

Update Date

2016-11-09 01:09:29 UTC

Accession Number

CHEM005146

Identification

Common Name

CIS-3-HEXEN-1-YL ACETATE

Class

Small Molecule

Description

An acetate ester that results from the formal condensation of acetic acid with (Z)-hex-3-en-1-ol.

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals
HPV EPA Chemicals
STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(Z)-3-Hexen-1-yl acetate	ChEBI
(Z)-3-Hexenol acetate	ChEBI
(Z)-3-Hexenyl acetate	ChEBI
(Z)-Hex-3-enyl acetate	ChEBI
3Z-Hexenyl acetate	ChEBI
cis-3-Hexen-1-yl acetate	ChEBI
cis-3-Hexenyl ethanoate	ChEBI
(3Z)-Hex-3-en-1-yl acetate	Kegg
(Z)-3-Hexen-1-yl acetic acid	Generator
(Z)-3-Hexenol acetic acid	Generator
(Z)-3-Hexenyl acetic acid	Generator
(Z)-Hex-3-enyl acetic acid	Generator
3Z-Hexenyl acetic acid	Generator
cis-3-Hexen-1-yl acetic acid	Generator
cis-3-Hexenyl ethanoic acid	Generator
(3Z)-Hex-3-en-1-yl acetic acid	Generator
cis-3-Hexenyl acetic acid	Generator
(3Z)-3-Hexenyl acetate	HMDB
(Z)-3-Hexen-1-ol acetate	HMDB
(Z)-3-Hexen-1-yl, acetate	HMDB
1-Acetate(3Z)-3-hexen-1-ol	HMDB
3(Z)-Hexenyl acetate	HMDB
3-Hexenol acetate, cis	HMDB
Acetate(3Z)-3-hexen-1-ol	HMDB
Acetate(Z)-3-hexen-1-ol	HMDB
Acetic acid cis-3-hexenyl ester	HMDB
cis-3-Hexen-1-ol, acetate	HMDB
cis-3-Hexenol acetate	HMDB
cis-3-Hexenyl-1-acetate	HMDB
cis-Hex-3-enyl acetate	HMDB
FEMA 3171	HMDB
Hex-3(Z)-enyl acetate	HMDB
Z-Hex-3-en-1-yl acetate	HMDB
3-Hexenylacetate	MeSH, HMDB
3-Hexenyl acetate	MeSH, HMDB
cis-3-Hexenyl acetate	ChEBI
(3Z)-Hexen-1-yl acetate	HMDB
(Z)-Hex-3-en-1-yl acetate	HMDB
3Z-Hexen-1-ol acetate	HMDB
cis-3-Hexen-1-ol acetate	HMDB
cis-Hex-3-en-1-yl acetate	HMDB

Chemical Formula

C₈H₁₄O₂

Average Molecular Mass

142.196 g/mol

Monoisotopic Mass

142.099 g/mol

CAS Registry Number

3681-71-8

IUPAC Name

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

Traditional Name

(Z)-3-hexenyl acetate

SMILES

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

InChI Identifier

InChI=1S/C8H14O2/c1-3-4-5-6-7-10-8(2)9/h4-5H,3,6-7H2,1-2H3/b5-4-

InChI Key

NPFVOOAXDOBMCE-PLNGDYQASA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group).

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Carboxylic acid derivatives

Direct Parent

Carboxylic acid esters

Alternative Parents

Substituents

Carboxylic acid ester
Monocarboxylic acid or derivatives
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

acetate ester (CHEBI:61316 )
Wax monoesters (LMFA07010181 )

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	0.98 g/L	ALOGPS
logP	2.47	ALOGPS
logP	1.77	ChemAxon
logS	-2.2	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	5	ChemAxon
Refractivity	41.6 m³·mol⁻¹	ChemAxon
Polarizability	16.44 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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)	splash10-0006-9000000000-92d448bb2099c2ca8a3e	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0006-9000000000-92d448bb2099c2ca8a3e	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9000000000-f0acc67e981853b1d215	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	splash10-0006-4900000000-5520b4c1a8e0f15f98a3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-9200000000-0c1cce4833b8fb266c60	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-36ca2a715407a2dd7680	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-7900000000-db796ac26e9c69e96528	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4l-9200000000-289d9b380c452347bbc5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4l-9000000000-c8bb62799d02cf5f0d9c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-053r-9000000000-a56ff074a6b1befb6aa1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-9000000000-d9067f1965f70e27bba9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9000000000-2a8e4bb754618aaff1ec	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4l-9500000000-24eb76b6258468844355	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-9000000000-c01bbbf5bed889264ddb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052f-9000000000-1411093172d173726d27	Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-00kf-9000000000-b9d062023fc53ab220c0	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum