You are using an unsupported browser. Please upgrade your browser to a newer version to get the best experience on Human Metabolome Database.
Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:50:19 UTC
Update Date2019-07-23 06:11:12 UTC
HMDB IDHMDB0032533
Secondary Accession Numbers
  • HMDB32533
Metabolite Identification
Common Nametrans-3-Hexenyl acetate
Descriptiontrans-3-Hexenyl acetate, also known as (e)-3-hexen-1-ol acetate or 1-acetate(3E)-3-hexen-1-ol, 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). trans-3-Hexenyl acetate is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. trans-3-Hexenyl acetate is a banana, fruity, and green. It is used as a food additive .
Structure
Data?1563862272
Synonyms
ValueSource
trans-3-Hexenyl acetic acidGenerator
(3E)-3-Hexenyl acetateHMDB
(3E)-Hexenyl acetateHMDB
(e)-3-Hexen-1-ol acetateHMDB
(e)-3-Hexen-1-yl acetateHMDB
(e)-3-Hexenol acetateHMDB
(e)-3-Hexenyl acetateHMDB
(e)-Hex-3-enol acetateHMDB
(e)-Hex-3-enyl acetateHMDB
1-Acetate(3E)-3-hexen-1-olHMDB
3-Hexen-1-ol, 1-acetateHMDB
3-HexenylacetateHMDB
Acetate(3E)-3-hexen-1-olHMDB
Acetate(e)-3-hexen-1-olHMDB
trans-3-Hexen-1-ol, acetateHMDB
3E-Hexenyl acetic acidGenerator
3-Hexenyl acetateMeSH
cis-3-Hexenyl acetateMeSH
Chemical FormulaC8H14O2
Average Molecular Weight142.1956
Monoisotopic Molecular Weight142.099379692
IUPAC Name(3E)-hex-3-en-1-yl acetate
Traditional Namecis-3-hexenylacetate
CAS Registry Number3681-82-1
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 KeyNPFVOOAXDOBMCE-SNAWJCMRSA-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
Ontology
Disposition

Source:

Biological location:

Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot 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
Polarizability16.67 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9000000000-f3f472ab4758a248cc53Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-4900000000-5520b4c1a8e0f15f98a3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-9200000000-0c1cce4833b8fb266c60Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-36ca2a715407a2dd7680Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-7900000000-db796ac26e9c69e96528Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4l-9200000000-289d9b380c452347bbc5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4l-9000000000-c8bb62799d02cf5f0d9cSpectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB010403
KNApSAcK IDNot Available
Chemspider ID4509429
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5352557
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). EAFUS: Everything Added to Food in the United States.. .