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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:42:25 UTC
Update Date2019-07-23 06:08:32 UTC
HMDB IDHMDB0031344
Secondary Accession Numbers
  • HMDB31344
Metabolite Identification
Common Name1,2-Cyclohexanedione
Description1,2-Cyclohexanedione, also known as cyclohexan-1,2-dione or 1,2-dioxocyclohexane, 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. 1,2-Cyclohexanedione is an extremely weak basic (essentially neutral) compound (based on its pKa). 1,2-Cyclohexanedione exists in all living organisms, ranging from bacteria to humans. 1,2-Cyclohexanedione is a sweet, acorn, and brothy tasting compound. Outside of the human body,. A cyclohexanedione carrying oxo substituents at positions 1 and 2.
Structure
Data?1563862112
Synonyms
ValueSource
1,2-CyclohexadioneChEBI
1,2-DioxocyclohexaneChEBI
Cyclohexan-1,2-dioneChEBI
1,2-CYCLOHEXANEDIONE,ketone formHMDB
2-Hydroxy-2-cyclohexen-1-oneHMDB
Cyclohexane-1,2-dioneHMDB
CyclohexanecarbonitrileHMDB
1,2-CyclohexanedioneChEBI
Chemical FormulaC6H8O2
Average Molecular Weight112.1265
Monoisotopic Molecular Weight112.0524295
IUPAC Namecyclohexane-1,2-dione
Traditional Name1,2-cyclohexanedione
CAS Registry Number765-87-7
SMILES
O=C1CCCCC1=O
InChI Identifier
InChI=1S/C6H8O2/c7-5-3-1-2-4-6(5)8/h1-4H2
InChI KeyOILAIQUEIWYQPH-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 Descriptors
Ontology
Disposition

Source:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point38 - 40 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility39.9 g/LALOGPS
logP0.77ALOGPS
logP1.33ChemAxon
logS-0.45ALOGPS
pKa (Strongest Acidic)16.9ChemAxon
pKa (Strongest Basic)-8.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area34.14 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity28.99 m³·mol⁻¹ChemAxon
Polarizability11.31 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0btc-9100000000-3d5ad1ace9b6e2c89289Spectrum
GC-MSGC-MS Spectrum - GC-EI-TOF (Non-derivatized)splash10-0a4i-1900000000-2e5a6e06ef55c3e49dbfSpectrum
GC-MSGC-MS Spectrum - GC-EI-TOF (Non-derivatized)splash10-000i-7920000000-1460cee8e2bcb83147eaSpectrum
GC-MSGC-MS Spectrum - GC-EI-TOF (Non-derivatized)splash10-002r-5910000000-e65d353ffae9815b4d27Spectrum
GC-MSGC-MS Spectrum - GC-EI-TOF (Non-derivatized)splash10-00ba-0910000000-b6c1f0d43e329df34569Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0btc-9100000000-3d5ad1ace9b6e2c89289Spectrum
GC-MSGC-MS Spectrum - GC-EI-TOF (Non-derivatized)splash10-0a4i-1900000000-2e5a6e06ef55c3e49dbfSpectrum
GC-MSGC-MS Spectrum - GC-EI-TOF (Non-derivatized)splash10-000i-7920000000-1460cee8e2bcb83147eaSpectrum
GC-MSGC-MS Spectrum - GC-EI-TOF (Non-derivatized)splash10-002r-5910000000-e65d353ffae9815b4d27Spectrum
GC-MSGC-MS Spectrum - GC-EI-TOF (Non-derivatized)splash10-00ba-0910000000-b6c1f0d43e329df34569Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-002f-9000000000-acc17143efdaace3b312Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-2900000000-2259ed4ff6285cf86ecdSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-6900000000-e956344b066027936fcdSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4l-9000000000-77ff2252637d4d339120Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0900000000-a8bb463b50174a7135f0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-1900000000-3aac8fb749c7b5a45614Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0gvo-9100000000-f510b709eb6b933186b9Spectrum
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 IDFDB003408
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDC06105
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia Link1,2-Cyclohexanedione
METLIN IDNot Available
PubChem Compound13006
PDB IDNot Available
ChEBI ID41674
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.. .