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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:44:58 UTC
Update Date2019-07-23 06:31:47 UTC
HMDB IDHMDB0040212
Secondary Accession Numbers
  • HMDB40212
Metabolite Identification
Common Name2-Hexenyl acetate
Description2-Hexenyl acetate, also known as fema 2564, 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). 2-Hexenyl acetate is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. 2-Hexenyl acetate is a sweet, apple skin, and banana peel tasting compound. Outside of the human body, 2-Hexenyl acetate has been detected, but not quantified in, several different foods, such as broccoli, evergreen blackberries, fruits, and peachs. This could make 2-hexenyl acetate a potential biomarker for the consumption of these foods. Found in strawberry (Fragaria) and other fruits and essential oils.
Structure
Data?1563863507
Synonyms
ValueSource
(e)-2-Hexen-1-ol acetateChEBI
(e)-2-Hexenyl acetateChEBI
trans-2-Hexen-1-yl acetateChEBI
trans-2-Hexenyl acetateChEBI
trans-Hex-2-en-1-yl acetateChEBI
trans-Hex-2-enyl acetateChEBI
(e)-2-Hexen-1-ol acetic acidGenerator
(e)-2-Hexenyl acetic acidGenerator
trans-2-Hexen-1-yl acetic acidGenerator
trans-2-Hexenyl acetic acidGenerator
trans-Hex-2-en-1-yl acetic acidGenerator
trans-Hex-2-enyl acetic acidGenerator
2-Hexenyl acetic acidGenerator
(2E)-2-Hexenyl acetateHMDB
(e)-2-Hexen-1-yl acetateHMDB
(e)-Hex-2-enyl acetateHMDB
2-Hexen-1-ol acetateHMDB
2-Hexen-1-yl-acetateHMDB
FEMA 2564HMDB
Hex-2-en-1-yl acetateHMDB
Hex-2-enyl acetateHMDB
trans-2-HEXENYLACETATEHMDB
2E-Hexenyl acetic acidGenerator
Chemical FormulaC8H14O2
Average Molecular Weight142.1956
Monoisotopic Molecular Weight142.099379692
IUPAC Name(2E)-hex-2-en-1-yl acetate
Traditional Name2-hexen-1-ol, acetate, (2E)-
CAS Registry Number2497-18-9
SMILES
CCC\C=C\COC(C)=O
InChI Identifier
InChI=1S/C8H14O2/c1-3-4-5-6-7-10-8(2)9/h5-6H,3-4,7H2,1-2H3/b6-5+
InChI KeyHRHOWZHRCRZVCU-AATRIKPKSA-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

Route of exposure:

Biological location:

Source:

Role

Biological role:

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 Solubility0.95 g/LALOGPS
logP2.58ALOGPS
logP1.93ChemAxon
logS-2.2ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity41.45 m³·mol⁻¹ChemAxon
Polarizability16.69 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-3a62a93aa8045a5352a2Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-3a62a93aa8045a5352a2Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0036-9000000000-c9e985d7e70dc3569a3dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-8900000000-d311e3620f82d1d8465aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-9100000000-fdf805a07bc4a9e53005Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9000000000-a96b6c79ac322447337bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-9700000000-4911ed46b15fcb80cfb6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-9100000000-f17cb1bbd55053f2327eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4l-9000000000-f9292264d40c1a876e3eSpectrum
Biological Properties
Cellular Locations
  • Membrane
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 IDFDB019924
KNApSAcK IDC00035766
Chemspider ID2015096
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound2733294
PDB IDNot Available
ChEBI ID141209
Food Biomarker OntologyNot Available
VMH IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .