You are using an unsupported browser. Please upgrade your browser to a newer version to get the best experience on Human Metabolome Database.
Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 18:51:57 UTC
Update Date2019-07-23 06:15:07 UTC
HMDB IDHMDB0034080
Secondary Accession Numbers
  • HMDB34080
Metabolite Identification
Common Name3-Methyl-1,2-cyclohexanedione
Description3-Methyl-1,2-cyclohexanedione, also known as fema 3305, 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. 3-Methyl-1,2-cyclohexanedione is an extremely weak basic (essentially neutral) compound (based on its pKa). 3-Methyl-1,2-cyclohexanedione is a burnt, coffee, and sugar tasting compound. Outside of the human body, 3-Methyl-1,2-cyclohexanedione has been detected, but not quantified in, coffee and coffee products. This could make 3-methyl-1,2-cyclohexanedione a potential biomarker for the consumption of these foods.
Structure
Data?1563862507
Synonyms
ValueSource
2-Hydroxy-3-methyl-2-cyclohexen-1-oneHMDB
FEMA 3305HMDB
Chemical FormulaC7H10O2
Average Molecular Weight126.1531
Monoisotopic Molecular Weight126.068079564
IUPAC Name3-methylcyclohexane-1,2-dione
Traditional Name3-methylcyclohexane-1,2-dione
CAS Registry Number3008-43-3
SMILES
CC1CCCC(=O)C1=O
InChI Identifier
InChI=1S/C7H10O2/c1-5-3-2-4-6(8)7(5)9/h5H,2-4H2,1H3
InChI KeyJDXJKLGWPNXSHL-UHFFFAOYSA-N
Chemical Taxonomy
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
Ontology
Disposition

Route of exposure:

Source:

Role

Industrial application:

Biological role:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point64 - 65 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility17.4 g/LALOGPS
logP1.03ALOGPS
logP1.88ChemAxon
logS-0.86ALOGPS
pKa (Strongest Acidic)17.05ChemAxon
pKa (Strongest Basic)-8.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area34.14 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity33.57 m³·mol⁻¹ChemAxon
Polarizability13.25 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4l-9100000000-1f1acecfc19c567d50c7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-1900000000-7b42029d3aaa9e61ec6cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-056r-8900000000-b799e2f1d5e6ecf4be5cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9000000000-c5f5d34c9e18b2dbc78dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0900000000-ad62c2519c60710084c3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-1900000000-b13a7946997ff8e3f1ccSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9200000000-6f2097c0b3a4722216c4Spectrum
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
FooDB IDFDB012339
KNApSAcK IDNot Available
Chemspider ID2568901
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound3321360
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.. .