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Record Information
Version4.0
StatusDetected but not Quantified
Creation Date2012-09-11 17:44:19 UTC
Update Date2020-04-15 21:00:25 UTC
HMDB IDHMDB0031607
Secondary Accession Numbers
  • HMDB31607
Metabolite Identification
Common Name1-Penten-3-one
Description1-Penten-3-one, also known as ethylvinyl ketone or pentenone, belongs to the class of organic compounds known as enones. Enones are compounds containing the enone functional group, with the structure RC(=O)CR'. Thus, 1-penten-3-one is considered to be an oxygenated hydrocarbon lipid molecule. 1-Penten-3-one is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. 1-Penten-3-one is a fish, garlic, and mustard tasting compound. Outside of the human body, 1-Penten-3-one has been detected, but not quantified in, several different foods, such as american cranberries, turmerics, moth beans, jackfruits, and brussel sprouts. This could make 1-penten-3-one a potential biomarker for the consumption of these foods.
Structure
Data?1586984425
Synonyms
ValueSource
1-Pentene-3-oneHMDB
Ethylvinyl ketoneHMDB
PentenoneHMDB
4-Penten-3-oneHMDB
1-Penten-3-one (ethyl vinyl ketone)HMDB
C2H5COCH=ch2HMDB
Ethyl vinyl ketoneHMDB
EthylvinylketoneHMDB
FEMA 3382HMDB
Ketone, ethyl vinylHMDB
Penten-3-oneHMDB
PropionylethyleneHMDB
Vinyl ethyl ketoneHMDB
1-Penten-3-oneHMDB
Chemical FormulaC5H8O
Average Molecular Weight84.1164
Monoisotopic Molecular Weight84.057514878
IUPAC Namepent-1-en-3-one
Traditional Name1-penten-3-one
CAS Registry Number1629-58-9
SMILES
CCC(=O)C=C
InChI Identifier
InChI=1S/C5H8O/c1-3-5(6)4-2/h3H,1,4H2,2H3
InChI KeyJLIDVCMBCGBIEY-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as enones. Enones are compounds containing the enone functional group, with the structure RC(=O)CR'.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentEnones
Alternative Parents
Substituents
  • Enone
  • Acryloyl-group
  • Ketone
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Disposition

Route of exposure:

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 Solubility20.1 g/LALOGPS
logP0.93ALOGPS
logP1.56ChemAxon
logS-0.62ALOGPS
pKa (Strongest Basic)-4.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity25.47 m³·mol⁻¹ChemAxon
Polarizability9.45 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)splash10-0a6r-9000000000-670c8b38aed5c5d2ba07Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a6r-9000000000-670c8b38aed5c5d2ba07Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a6r-9000000000-e92bd036a1618ab1fc3cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-9000000000-fcfe7a935e7f7c4dd47bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-9000000000-c26d5bdc7b1b2f711f26Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0gb9-9000000000-ae4fcc78d51912ab8c78Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-9000000000-fcfe7a935e7f7c4dd47bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-9000000000-c26d5bdc7b1b2f711f26Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0gb9-9000000000-ae4fcc78d51912ab8c78Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-9000000000-dfbb6ff9374204f78999Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-9000000000-fd47fc9ee1a1f6ffcc19Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-9000000000-bc1a25b7d533e70ec8c5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-9000000000-dfbb6ff9374204f78999Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-9000000000-fd47fc9ee1a1f6ffcc19Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-9000000000-bc1a25b7d533e70ec8c5Spectrum
MSMass Spectrum (Electron Ionization)splash10-0a4i-9000000000-ac6b116a22428e40c451Spectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen Locations
  • Feces
  • Saliva
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not Quantified Newborn (0-30 days old)Both
Normal
details
SalivaDetected but not Quantified Adult (>18 years old)Not SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB008243
KNApSAcK IDC00035785
Chemspider ID14653
KEGG Compound IDNot Available
BioCyc IDCPD-13218
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound15394
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. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .