2-HYDROXY-2-CYCLOHEXEN-1-ONE (CED0187686)

Record Information
Version1.0
Creation Date2016-05-19 02:09:28 UTC
Update Date2026-08-23 15:27:30 UTC
Accession NumberCHEM006053
Identification
Common Name2-HYDROXY-2-CYCLOHEXEN-1-ONE
ClassSmall Molecule
Description
2-HYDROXY-2-CYCLOHEXEN-1-ONE is an organic compound with the chemical formula C6H8O2 and an average molecular weight of 112.13 g/mol. 2-HYDROXY-2-CYCLOHEXEN-1-ONE belongs to the carbonyl compounds, a subclass of organooxygen compounds within the organic compounds. In industrial contexts, it is utilized as a nutrient and a flavouring agent. The compound is identified in 15 recorded sources across several categories. Within household cleaning and consumer products, it is found in soap detergents, perfumes within detergents and soaps, bleaching agents, pipe accessories, and cigar cigarettes. It is also present in electrical and electronic equipment, including video games, radio transmission systems, antennas, hybrid capacitors, and electrically stimulated smoking devices. In the sector of food, cookware, and food processing, it is associated with the preparation of malt, fermentation processes for beer, and food contact materials. Additionally, it is found in building and construction materials, specifically floors. Recorded routes of exposure to the substance include oral, inhalation, and touch.
Contaminant TypeNot Available
Chemical Structure
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 Mass112.127 g/mol
Monoisotopic Mass112.052 g/mol
CAS Registry Number10316-66-2
IUPAC Namecyclohexane-1,2-dione
Traditional Name1,2-cyclohexanedione
SMILESO=C1CCCCC1=O
InChI IdentifierInChI=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
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Organoleptic EffectsNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot 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
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
GC-MSGC-MS Spectrumsplash10-0btc-9100000000-3d5ad1ace9b6e2c89289Not AvailableView Spectrum
GC-MSGC-MS Spectrumsplash10-0a4i-1900000000-2e5a6e06ef55c3e49dbfNot AvailableView Spectrum
GC-MSGC-MS Spectrumsplash10-000i-7920000000-1460cee8e2bcb83147eaNot AvailableView Spectrum
GC-MSGC-MS Spectrumsplash10-002r-5910000000-e65d353ffae9815b4d27Not AvailableView Spectrum
GC-MSGC-MS Spectrumsplash10-00ba-0910000000-b6c1f0d43e329df34569Not AvailableView Spectrum
GC-MSGC-MS Spectrumsplash10-0btc-9100000000-3d5ad1ace9b6e2c89289Not AvailableView Spectrum
GC-MSGC-MS Spectrumsplash10-0a4i-1900000000-2e5a6e06ef55c3e49dbfNot AvailableView Spectrum
GC-MSGC-MS Spectrumsplash10-000i-7920000000-1460cee8e2bcb83147eaNot AvailableView Spectrum
GC-MSGC-MS Spectrumsplash10-002r-5910000000-e65d353ffae9815b4d27Not AvailableView Spectrum
GC-MSGC-MS Spectrumsplash10-00ba-0910000000-b6c1f0d43e329df34569Not AvailableView Spectrum
Predicted GC-MSPredicted GC-MS Spectrumsplash10-002f-9000000000-acc17143efdaace3b312Not AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-03di-2900000000-2259ed4ff6285cf86ecdNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-03di-6900000000-e956344b066027936fcdNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4l-9000000000-77ff2252637d4d339120Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-03di-0900000000-a8bb463b50174a7135f0Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-03di-1900000000-3aac8fb749c7b5a45614Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0gvo-9100000000-f510b709eb6b933186b9Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-03di-0900000000-2aa00323e84aa0faf579Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-03di-3900000000-a0ff2f4db35bf5dc8af1Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0006-9000000000-156983626f26591859beNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-03di-9600000000-5674226176fe1326994fNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-052f-9000000000-988d462b943c421ac852Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-052o-9000000000-58b0ce29e2dabf58547aNot AvailableView Spectrum
1D NMR1H NMR Spectrum (1D, D2O, predicted)Not AvailableNot AvailableView Spectrum
1D NMR13C NMR Spectrum (1D, D2O, predicted)Not AvailableNot AvailableView Spectrum
Toxicity Profile
Mechanism of ToxicityNot Available
Carcinogenicity (IARC Classification)Not Available
Minimum Risk LevelNot Available
SymptomsNot Available
TreatmentNot Available
Toxicity Values
Toxicity ValueUnitValue RangeOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalReference
2367.0Log mg/kg[1300:4200]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
10InsecticidesAgriculture & land managementNot Available
233BrushesPersonal care & cosmeticsNot Available
494Food contact materialsFood, food processing & cookwareNot Available
497FloorsBuilding & ConstructionNot Available
506AntennasElectrical & Electronic EquipmentNot Available
518Electrically Stimulated Smoking DevicesElectrical & Electronic EquipmentNot Available
524Hybrid CapacitorsElectrical & Electronic EquipmentNot Available
530Radio Transmission SystemsElectrical & Electronic EquipmentNot Available
539Video GamesElectrical & Electronic EquipmentNot Available
544Fermentation Processes For BeerFood, food processing & cookwareNot Available
547Preparation Of MaltFood, food processing & cookwareNot Available
555Bleaching AgentsHousehold cleaning & consumer productsNot Available
556Cigar CigarettesHousehold cleaning & consumer productsNot Available
561Perfumes Within Detergents And SoapsHousehold cleaning & consumer productsNot Available
562Pipe AccessoriesHousehold cleaning & consumer productsNot Available
563Soap DetergentsHousehold cleaning & consumer productsNot Available
569Tobacco Smoke FiltersHousehold cleaning & consumer productsNot Available
578Making CigarsIndustrial manufacturing & chemical processingNot Available
580Manufacture Preparation Of Tobacco ProductsIndustrial manufacturing & chemical processingNot Available
596AcaricidesAgriculture & land managementNot Available
600Herbicides And AlgicidesAgriculture & land managementNot Available
602MolluscicidesAgriculture & land managementNot Available
603NematocidesAgriculture & land managementNot Available
604Pest AttractantsAgriculture & land managementNot Available
605Pest RepellantsAgriculture & land managementNot Available
606Plant Growth RegulatorsAgriculture & land managementNot Available
607Rodenticides(1)Agriculture & land managementNot Available
608RodenticidesAgriculture & land managementNot Available
609AftershavePersonal care & cosmeticsNot Available
610Aftersun ProductsPersonal care & cosmeticsNot Available
614Essential Oils Or PerfumesPersonal care & cosmeticsNot Available
615Eye Makeup ProductsPersonal care & cosmeticsNot Available
632ApparelTextiles, leather & furnishingsNot Available
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Click to view 3D structureProtoporphyrinogen oxidase, chloroplasticQ9AR38Oryza sativa subsp. japonicaPredicted (SEA)5.76084
Click to view 3D structureBile salt-activated lipaseP30122Bos taurusPredicted (SEA)18.2946
Cholinesterase structureClick to view 3D structureCholinesteraseP06276HumansPredicted (SEA)6291.62
Amine oxidase [flavin-containing] A structureClick to view 3D structureAmine oxidase [flavin-containing] AP21397HumansPredicted (SEA)6220.46
Acetylcholinesterase structureClick to view 3D structureAcetylcholinesteraseP22303HumansPredicted (SEA)7082.1
Ornithine aminotransferase, mitochondrial structureClick to view 3D structureOrnithine aminotransferase, mitochondrialP04181HumansPredicted (SEA)50.5241
Muscarinic acetylcholine receptor M2 structureClick to view 3D structureMuscarinic acetylcholine receptor M2P08172HumansPredicted (SEA)7260.14
Click to view 3D structureMuscarinic acetylcholine receptor M2P10980Rattus norvegicusPredicted (SEA)4123.98
Estrogen receptor beta structureClick to view 3D structureEstrogen receptor betaQ92731HumansPredicted (SEA)6055.66
Click to view 3D structureProtein TatP04608Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)Predicted (SEA)4027.14
Muscarinic acetylcholine receptor M1 structureClick to view 3D structureMuscarinic acetylcholine receptor M1P11229HumansPredicted (SEA)7336.98
Muscarinic acetylcholine receptor M5 structureClick to view 3D structureMuscarinic acetylcholine receptor M5P08912HumansPredicted (SEA)6991.09
Epidermal growth factor receptor structureClick to view 3D structureEpidermal growth factor receptorP00533HumansPredicted (SEA)7643.55
Muscarinic acetylcholine receptor M3 structureClick to view 3D structureMuscarinic acetylcholine receptor M3P20309HumansPredicted (SEA)7312.84
Receptor-type tyrosine-protein kinase FLT3 structureClick to view 3D structureReceptor-type tyrosine-protein kinase FLT3P36888HumansPredicted (SEA)7610.07
Click to view 3D structureMuscarinic acetylcholine receptor M1P08482Rattus norvegicusPredicted (SEA)5826.31
Bromodomain-containing protein 4 structureClick to view 3D structureBromodomain-containing protein 4O60885HumansPredicted (SEA)7180.89
Click to view 3D structure4-hydroxyphenylpyruvate dioxygenaseQ02110Sus scrofaPredicted (SEA)75.903
Vascular endothelial growth factor receptor 2 structureClick to view 3D structureVascular endothelial growth factor receptor 2P35968HumansPredicted (SEA)7677.26
Proto-oncogene tyrosine-protein kinase Src structureClick to view 3D structureProto-oncogene tyrosine-protein kinase SrcP12931HumansPredicted (SEA)7665.11
Poly [ADP-ribose] polymerase 1 structureClick to view 3D structurePoly [ADP-ribose] polymerase 1P09874HumansPredicted (SEA)6852.29
Metabotropic glutamate receptor 5 structureClick to view 3D structureMetabotropic glutamate receptor 5P41594HumansPredicted (SEA)6430.19
Glycogen synthase kinase-3 beta structureClick to view 3D structureGlycogen synthase kinase-3 betaP49841HumansPredicted (SEA)7670.64
Carbonic anhydrase 6 structureClick to view 3D structureCarbonic anhydrase 6P23280HumansPredicted (SEA)6014.32
Tyrosine-protein kinase Lck structureClick to view 3D structureTyrosine-protein kinase LckP06239HumansPredicted (SEA)7687.69
Concentrations
Not Available
External Links
DrugBank IDNot Available
HMDB IDHMDB0031344
FooDB IDFDB003408
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia Link1,2-Cyclohexanedione
Chemspider ID12465
ChEBI ID41674
PubChem Compound ID13006
Kegg Compound IDC06105
YMDB IDNot Available
ECMDB IDECMDB20431
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=9261119
2. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.