Record Information
Version1.0
Creation date2010-04-08 22:07:59 UTC
Update date2020-02-24 19:10:51 UTC
Primary IDFDB008242
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name4-Penten-2-one
Description4-Penten-2-one belongs to the class of organic compounds known as ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol. Thus, 4-penten-2-one is considered to be an oxygenated hydrocarbon. 4-Penten-2-one has been detected, but not quantified in, fruits and tamarinds (Tamarindus indica). This could make 4-penten-2-one a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 4-Penten-2-one.
CAS Number13891-87-7
Structure
Thumb
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility22.6 g/LALOGPS
logP0.66ALOGPS
logP0.95ChemAxon
logS-0.57ALOGPS
pKa (Strongest Acidic)16.89ChemAxon
pKa (Strongest Basic)-7.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity25.47 m³·mol⁻¹ChemAxon
Polarizability9.49 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC5H8O
IUPAC namepent-4-en-2-one
InChI IdentifierInChI=1S/C5H8O/c1-3-4-5(2)6/h3H,1,4H2,2H3
InChI KeyPNJWIWWMYCMZRO-UHFFFAOYSA-N
Isomeric SMILESCC(=O)CC=C
Average Molecular Weight84.1164
Monoisotopic Molecular Weight84.057514878
Classification
Description Belongs to the class of organic compounds known as ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentKetones
Alternative Parents
Substituents
  • Ketone
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS4-Penten-2-one, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0006-9000000000-e3643da738262b7934b2Spectrum
Predicted GC-MS4-Penten-2-one, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00kr-9000000000-d86bae5f84fb12f759352016-08-02View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014r-9000000000-f3227d3a1f1754439dee2016-08-02View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0fr6-9000000000-fd945e5cbec3db71add72016-08-02View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-9000000000-97b749961df8c9f3ff3d2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-9000000000-ce4bceb29f3a5e9fcfb72016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014l-9000000000-bd76a1036f06e0c9b9b12016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-9000000000-1fe8bbf8f6ab17ae0b2b2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a59-9000000000-fddfc35b562a5d2be6432021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4m-9000000000-b08432ddc7924168882a2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-9000000000-348890c11e795a93b9182021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-9000000000-e3adde02fb3cf5a5af222021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-fcf1d4fe2f86c7f238922021-09-25View Spectrum
NMRNot Available
ChemSpider ID75618
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID83797
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB31606
CRC / DFC (Dictionary of Food Compounds) IDDDV85-D:DDV85-D
EAFUS IDNot Available
Dr. Duke IDPENT-4-EN-2-ONE
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
TamarindExpected but not quantifiedNot AvailableDUKE
Showing 1 to 1 of 1 entries
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
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).