Record Information
Version1.0
Creation date2010-04-08 22:07:59 UTC
Update date2019-11-26 03:02:20 UTC
Primary IDFDB008241
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name3-Penten-2-one
DescriptionFlavouring ingredient. Found in roasted peanuts, roasted filbert, cranberry, bilberry, coca, tea and other foods Methyl propenyl ketone is a volatile organic compound. Methyl propenyl ketone is occasionally found as a volatile component of normal human biofluids. It is found as a volatile in the hawthorn fruit upon ripening, and also is part of the scent components of the urine of some animals. (PMID: 5556886, 16770722, 15739361, 914932)
CAS Number625-33-2
Structure
Thumb
Synonyms
SynonymSource
(3E)-3-Penten-2-onebiospider
(3E)-pent-3-en-2-onebiospider
(E)-3-Penten-2-onebiospider
2-Oxo-3-pentenebiospider
3-Penten-2-one (methyl vinyl ketone)HMDB
3-Penten-2-one (trans)biospider
3-penten-2-one, (3E)-biospider
3-Penten-2-one, (E)-biospider
3-Pentene-2-onebiospider
Ethylidene acetonebiospider
FEMA no. 3417HMDB
Methyl 1-propenyl ketonebiospider
Methyl propenyl ketonedb_source
pent-3-en-2-onebiospider
Predicted Properties
PropertyValueSource
Water Solubility32.2 g/LALOGPS
logP1.48ALOGPS
logP1.25ChemAxon
logS-0.42ALOGPS
pKa (Strongest Acidic)19.86ChemAxon
pKa (Strongest Basic)-4.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity26.52 m³·mol⁻¹ChemAxon
Polarizability9.51 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC5H8O
IUPAC name(3Z)-pent-3-en-2-one
InChI IdentifierInChI=1S/C5H8O/c1-3-4-5(2)6/h3-4H,1-2H3/b4-3-
InChI KeyLABTWGUMFABVFG-ARJAWSKDSA-N
Isomeric SMILESC\C=C/C(C)=O
Average Molecular Weight84.1164
Monoisotopic Molecular Weight84.057514878
Classification
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 DescriptorsNot Available
Ontology
OntologyNo ontology term
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateSolid
Physical DescriptionNot Available
Mass CompositionC 71.39%; H 9.59%; O 19.02%DFC
Melting PointNot Available
Boiling PointBoiling Pt : 122.5 oC
Experimental Water SolubilityNot Available
Experimental logP0.52HANSCH,C ET AL. (1995)
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
MSMass Spectrum (Electron Ionization)splash10-00kf-9000000000-9846367d6d2a4fccf15aJSpectraViewer | MoNA
ChemSpider ID553493
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID637920
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB01184
CRC / DFC (Dictionary of Food Compounds) IDDDV81-Z:DDV81-Z
EAFUS ID2909
Dr. Duke IDPENT-3-EN-2-ONE
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1009161
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
fruity
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
acetone
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
phenolic
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
fishy
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
MSDSshow
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).