Record Information
Version1.0
Creation date2010-04-08 22:07:57 UTC
Update date2018-01-23 19:01:41 UTC
Primary IDFDB008156
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name3-Methyl-2-cyclopenten-1-one
DescriptionFlavouring ingredient. 3-Methyl-2-cyclopenten-1-one is found in many foods, some of which are red bell pepper, pepper (c. annuum), orange bell pepper, and green bell pepper.
CAS Number2758-18-1
Structure
Thumb
Synonyms
SynonymSource
1-Methyl-1-cyclopenten-3-oneHMDB
3-Methyl-2-cyclopentenoneHMDB
3-Methylcyclopent-2-enoneHMDB
FEMA 3435HMDB
3-Methylcyclopent-2-en-1-oneHMDB
2-Cyclopenten-1-one, 3-methyl-biospider
3-methylcyclopent-2-en-1-onebiospider
Predicted Properties
PropertyValueSource
Water Solubility36.2 g/LALOGPS
logP0.48ALOGPS
logP1.28ChemAxon
logS-0.42ALOGPS
pKa (Strongest Acidic)17.31ChemAxon
pKa (Strongest Basic)-4.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity29.02 m³·mol⁻¹ChemAxon
Polarizability10.64 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC6H8O
IUPAC name3-methylcyclopent-2-en-1-one
InChI IdentifierInChI=1S/C6H8O/c1-5-2-3-6(7)4-5/h4H,2-3H2,1H3
InChI KeyCHCCBPDEADMNCI-UHFFFAOYSA-N
Isomeric SMILESCC1=CC(=O)CC1
Average Molecular Weight96.1271
Monoisotopic Molecular Weight96.057514878
Classification
Description belongs to the class of organic compounds known as cyclic ketones. These are organic compounds containing a ketone that is conjugated to a cyclic moiety.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentCyclic ketones
Alternative Parents
Substituents
  • Cyclic ketone
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External DescriptorsNot Available
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 74.97%; H 8.39%; O 16.64%DFC
Melting PointNot Available
Boiling PointBp10 55.5°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd26 0.98DFC
Refractive Indexn25D 1.4860DFC
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-00mn-9000000000-8bac1e9202c0570bd6a1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-9000000000-cf38049be2e4bea3276cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-9000000000-adfe0ae0b64b16e3ad75View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ufr-9000000000-d1105cf2e66ec0fd58a3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-9000000000-b817d322adc6668af7d9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-9000000000-775594f47ddc622ba4fdView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-016s-9000000000-24b0dbca6bb37e39bf18View in MoNA
MSMass Spectrum (Electron Ionization)splash10-0002-9000000000-d631cc91da669ff9eac2View in MoNA
ChemSpider ID16723
ChEMBL IDCHEMBL290007
KEGG Compound IDNot Available
Pubchem Compound ID17691
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB31546
CRC / DFC (Dictionary of Food Compounds) IDDCS83-F:DCS83-F
EAFUS ID2303
Dr. Duke ID3-METHYL-CYCLOPENT-2-EN-1-ONE
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDrw1036151
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
sweet
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
fruity
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
fatty
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
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).