CIS-3-HEXEN-1-YL ACETATE (CHEM005146)

Record Information
Version1.0
Creation Date2016-05-19 01:58:37 UTC
Update Date2026-08-24 15:20:52 UTC
Accession NumberCHEM005146
Identification
Common NameCIS-3-HEXEN-1-YL ACETATE
ClassSmall 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 TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(Z)-3-Hexen-1-yl acetateChEBI
(Z)-3-Hexenol acetateChEBI
(Z)-3-Hexenyl acetateChEBI
(Z)-Hex-3-enyl acetateChEBI
3Z-Hexenyl acetateChEBI
cis-3-Hexen-1-yl acetateChEBI
cis-3-Hexenyl ethanoateChEBI
(3Z)-Hex-3-en-1-yl acetateKegg
(Z)-3-Hexen-1-yl acetic acidGenerator
(Z)-3-Hexenol acetic acidGenerator
(Z)-3-Hexenyl acetic acidGenerator
(Z)-Hex-3-enyl acetic acidGenerator
3Z-Hexenyl acetic acidGenerator
cis-3-Hexen-1-yl acetic acidGenerator
cis-3-Hexenyl ethanoic acidGenerator
(3Z)-Hex-3-en-1-yl acetic acidGenerator
cis-3-Hexenyl acetic acidGenerator
(3Z)-3-Hexenyl acetateHMDB
(Z)-3-Hexen-1-ol acetateHMDB
(Z)-3-Hexen-1-yl, acetateHMDB
1-Acetate(3Z)-3-hexen-1-olHMDB
3(Z)-Hexenyl acetateHMDB
3-Hexenol acetate, cisHMDB
Acetate(3Z)-3-hexen-1-olHMDB
Acetate(Z)-3-hexen-1-olHMDB
Acetic acid cis-3-hexenyl esterHMDB
cis-3-Hexen-1-ol, acetateHMDB
cis-3-Hexenol acetateHMDB
cis-3-Hexenyl-1-acetateHMDB
cis-Hex-3-enyl acetateHMDB
FEMA 3171HMDB
Hex-3(Z)-enyl acetateHMDB
Z-Hex-3-en-1-yl acetateHMDB
3-HexenylacetateMeSH, HMDB
3-Hexenyl acetateMeSH, HMDB
cis-3-Hexenyl acetateChEBI
(3Z)-Hexen-1-yl acetateHMDB
(Z)-Hex-3-en-1-yl acetateHMDB
3Z-Hexen-1-ol acetateHMDB
cis-3-Hexen-1-ol acetateHMDB
cis-Hex-3-en-1-yl acetateHMDB
Chemical FormulaC8H14O2
Average Molecular Mass142.196 g/mol
Monoisotopic Mass142.099 g/mol
CAS Registry Number3681-71-8
IUPAC Name(3Z)-hex-3-en-1-yl acetate
Traditional Name(Z)-3-hexenyl acetate
SMILESCC\C=C/CCOC(C)=O
InChI IdentifierInChI=1S/C8H14O2/c1-3-4-5-6-7-10-8(2)9/h4-5H,3,6-7H2,1-2H3/b5-4-
InChI KeyNPFVOOAXDOBMCE-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).
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassCarboxylic acid derivatives
Direct ParentCarboxylic 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 FrameworkAliphatic acyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.98 g/LALOGPS
logP2.47ALOGPS
logP1.77ChemAxon
logS-2.2ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity41.6 m³·mol⁻¹ChemAxon
Polarizability16.44 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
External Links
DrugBank IDNot Available
HMDB IDHMDB0040215
FooDB IDFDB019927
Phenol Explorer IDNot Available
KNApSAcK IDC00048964
BiGG IDNot Available
BioCyc IDCPD-12846
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID4515742
ChEBI ID61316
PubChem Compound ID5363388
Kegg Compound IDC19757
YMDB IDYMDB15910
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=10099363
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=17163881
3. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.