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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:43:58 UTC
Update Date2019-01-11 19:42:49 UTC
HMDB IDHMDB0031543
Secondary Accession Numbers
  • HMDB31543
Metabolite Identification
Common Name3-Methyl-1,2-cyclopentanedione
Description3-Methyl-1,2-cyclopentanedione is found in cereals and cereal products. 3-Methyl-1,2-cyclopentanedione is a constituent of coffee aroma, roast barley and many other foods. 3-Methyl-1,2-cyclopentanedione is an important flavouring ingredient
Structure
Data?1547235769
Synonyms
ValueSource
2-Hydroxy-5-methyl-2-cyclopenten-1-oneHMDB
Benzil-related compound, 45HMDB
CoryloneHMDB
CycloteneHMDB
FEMA 2700HMDB
Methylcyclopentenolone (diketo form)HMDB
Chemical FormulaC6H8O2
Average Molecular Weight112.1265
Monoisotopic Molecular Weight112.0524295
IUPAC Name3-methylcyclopentane-1,2-dione
Traditional Name3-methylcyclopentane-1,2-dione
CAS Registry Number765-70-8
SMILES
CC1CCC(=O)C1=O
InChI Identifier
InChI=1S/C6H8O2/c1-4-2-3-5(7)6(4)8/h4H,2-3H2,1H3
InChI KeyOACYKCIZDVVNJL-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound 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 ClassOrganooxygen compounds
ClassCarbonyl compounds
Sub ClassKetones
Direct ParentCyclic ketones
Alternative Parents
Substituents
  • Cyclic ketone
  • Hydrocarbon derivative
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Role

Industrial application:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point106.5 - 107 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility63.9 g/LALOGPS
logP0.71ALOGPS
logP1.43ChemAxon
logS-0.24ALOGPS
pKa (Strongest Acidic)16.14ChemAxon
pKa (Strongest Basic)-8.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area34.14 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity28.97 m³·mol⁻¹ChemAxon
Polarizability11.3 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-090u-9100000000-c6c4c4dbdc254a0bd933JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-090u-9100000000-c6c4c4dbdc254a0bd933JSpectraViewer | MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4l-9000000000-8b72fd9087b3a4aa805cJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-3900000000-c337912e5b992e386707JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03dr-9300000000-e2baeae061a629833218JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0pdi-9000000000-9b5debdd9d51daa37516JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0900000000-76c963d528f0d204fb03JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-2900000000-0ef53fe951a294ab5718JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0zgv-9000000000-c66599080f8dec7b66f5JSpectraViewer | MoNA
Biological Properties
Cellular LocationsNot Available
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
FoodDB IDFDB008153
KNApSAcK IDNot Available
Chemspider ID17339416
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound16211403
PDB IDNot Available
ChEBI 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.. .