1.02010-04-08 22:10:07 UTC2019-11-26 03:06:36 UTCFDB0123393-Methyl-1,2-cyclohexanedioneConstituent of coffee. Flavouring ingredient. 3-Methyl-1,2-cyclohexanedione is found in coffee and coffee products.2-Hydroxy-3-methyl-2-cyclohexen-1-oneFEMA 3305C7H10O2126.1531126.0680795643-methylcyclohexane-1,2-dione3-methylcyclohexane-1,2-dione3008-43-3CC1CCCC(=O)C1=OInChI=1S/C7H10O2/c1-5-3-2-4-6(8)7(5)9/h5H,2-4H2,1H3JDXJKLGWPNXSHL-UHFFFAOYSA-N 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.Cyclic ketonesOrganic compoundsOrganic oxygen compoundsOrganooxygen compoundsCarbonyl compoundsAliphatic homomonocyclic compoundsHydrocarbon derivativesOrganic oxidesAliphatic homomonocyclic compoundCyclic ketoneHydrocarbon derivativeOrganic oxidelogp1.03logs-0.86solubility1.74e+01 g/lmelting_pointMp 64-65°logp1.88pka_strongest_acidic17.05pka_strongest_basic-8.6iupac3-methylcyclohexane-1,2-dioneaverage_mass126.1531mono_mass126.068079564smilesCC1CCCC(=O)C1=OformulaC7H10O2inchiInChI=1S/C7H10O2/c1-5-3-2-4-6(8)7(5)9/h5H,2-4H2,1H3inchikeyJDXJKLGWPNXSHL-UHFFFAOYSA-Npolar_surface_area34.14refractivity33.57polarizability13.25rotatable_bond_count0acceptor_count2donor_count0physiological_charge0formal_charge0Specdb::MsIr6401Specdb::MsIr6402Specdb::CMs18040Specdb::CMs135458Specdb::CMs143192Specdb::NmrOneD124338Specdb::NmrOneD124339Specdb::NmrOneD124340Specdb::NmrOneD124341Specdb::NmrOneD124342Specdb::NmrOneD124343Specdb::NmrOneD124344Specdb::NmrOneD124345Specdb::NmrOneD124346Specdb::NmrOneD124347Specdb::NmrOneD124348Specdb::NmrOneD124349Specdb::NmrOneD124350Specdb::NmrOneD124351Specdb::NmrOneD124352Specdb::NmrOneD124353Specdb::NmrOneD124354Specdb::NmrOneD124355Specdb::NmrOneD124356Specdb::NmrOneD124357Specdb::MsMs87405Specdb::MsMs87406Specdb::MsMs87407Specdb::MsMs149904Specdb::MsMs149905Specdb::MsMs149906Specdb::MsMs2401211Specdb::MsMs2401212Specdb::MsMs2401213Specdb::MsMs2538377Specdb::MsMs2538378Specdb::MsMs2538379HMDB34080#<Reference:0x0000555675fe3258>Arabica coffeeType 1specificCoffea arabica13443Coffee and coffee productsUnknowngenericRobusta coffeeType 1specificCoffea canephora49390burntcoffeesugar