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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 23:33:25 UTC
Update Date2019-07-23 06:26:09 UTC
HMDB IDHMDB0038272
Secondary Accession Numbers
  • HMDB38272
Metabolite Identification
Common Nametrans-2-Hexenyl propanoate
Descriptiontrans-2-Hexenyl propanoate is a member of the class of compounds known as carboxylic acid esters. Carboxylic acid esters 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-2-Hexenyl propanoate is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). trans-2-Hexenyl propanoate is used as a food additive (EAFUS: Everything Added to Food in the United States). trans-2-Hexenyl propanoate is a flavouring ingredient and has an apple and fruity taste.
Structure
Data?1563863169
Synonyms
ValueSource
trans-2-Hexenyl propionateChEBI
trans-2-Hexenyl propionic acidGenerator
trans-2-Hexenyl propanoic acidGenerator
(2E)-2-Hexenyl propionateHMDB
(e)-2-Hexen-1-ol, propanoateHMDB
(e)-2-Hexenyl propanoateHMDB
(e)-2-Hexenyl propionateHMDB
2-Hexenyl propanoateHMDB
FEMA 3932HMDB
trans-2-Hexenyl N-propionateHMDB
trans-2-HEXENYLPROPIONATEHMDB
(2E)-Hex-2-en-1-yl propanoic acidGenerator
Chemical FormulaC9H16O2
Average Molecular Weight156.2221
Monoisotopic Molecular Weight156.115029756
IUPAC Name(2E)-hex-2-en-1-yl propanoate
Traditional Name(2E)-hex-2-en-1-yl propanoate
CAS Registry Number53398-80-4
SMILES
CCC\C=C\COC(=O)CC
InChI Identifier
InChI=1S/C9H16O2/c1-3-5-6-7-8-11-9(10)4-2/h6-7H,3-5,8H2,1-2H3/b7-6+
InChI KeyLPWKTEHEFDVAQS-VOTSOKGWSA-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

Biological location:

Source:

Role

Industrial application:

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 Solubility0.66 g/LALOGPS
logP2.83ALOGPS
logP2.63ChemAxon
logS-2.4ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity46.08 m³·mol⁻¹ChemAxon
Polarizability18.8 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)splash10-0a4i-9000000000-fd16154f2b66da8addddSpectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4i-9000000000-fd16154f2b66da8addddSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a6r-9000000000-3477ca5402f0cbe226d0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-9700000000-70ce1490d65b0a8d40fdSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-9100000000-ab0a781c5c7a1f13705aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4l-9000000000-8f2b6114937867a2b5acSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-9500000000-6d6c5fa7258c9b026646Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-05fr-9100000000-bee9c2426d6f3b005257Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9000000000-8fb2831ee65667911ce8Spectrum
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 IDFDB017570
KNApSAcK IDNot Available
Chemspider ID4509343
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5352463
PDB IDNot Available
ChEBI ID87682
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB ID
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.. .