1.02010-04-08 22:07:57 UTC2019-11-26 03:02:11 UTCFDB0081533-Methyl-1,2-cyclopentanedioneConstituent of coffee aroma, roast barley and many other foods. Important flavouring ingredient. 3-Methyl-1,2-cyclopentanedione is found in cereals and cereal products and coffee and coffee products.1,2-Cyclopentanedione, 3-methyl-2-Hydroxy-5-methyl-2-cyclopenten-1-oneBenzil-related compound, 45CoryloneCycloteneFEMA 2700Methylcyclopentenolone (diketo form)C6H8O2112.1265112.05242953-methylcyclopentane-1,2-dione3-methylcyclopentane-1,2-dione765-70-8CC1CCC(=O)C1=OInChI=1S/C6H8O2/c1-4-2-3-5(7)6(4)8/h4H,2-3H2,1H3OACYKCIZDVVNJL-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 oxidelogp0.71logs-0.24solubility6.39e+01 g/lmelting_pointMp 106.5-107° (anhyd.)logp1.43pka_strongest_acidic16.14pka_strongest_basic-8.6iupac3-methylcyclopentane-1,2-dioneaverage_mass112.1265mono_mass112.0524295smilesCC1CCC(=O)C1=OformulaC6H8O2inchiInChI=1S/C6H8O2/c1-4-2-3-5(7)6(4)8/h4H,2-3H2,1H3inchikeyOACYKCIZDVVNJL-UHFFFAOYSA-Npolar_surface_area34.14refractivity28.97polarizability11.3rotatable_bond_count0acceptor_count2donor_count0physiological_charge0formal_charge0Specdb::CMs12237Specdb::CMs29073Specdb::CMs100853Specdb::CMs146482Specdb::MsIr4605Specdb::MsIr4606Specdb::MsMs292969Specdb::MsMs292970Specdb::MsMs292971Specdb::MsMs333313Specdb::MsMs333314Specdb::MsMs333315Specdb::MsMs2722470Specdb::MsMs2722471Specdb::MsMs2722472Specdb::MsMs2959788Specdb::MsMs2959789Specdb::MsMs2959790Specdb::NmrOneD164589Specdb::NmrOneD164590Specdb::NmrOneD164591Specdb::NmrOneD164592Specdb::NmrOneD164593Specdb::NmrOneD164594Specdb::NmrOneD164595Specdb::NmrOneD164596Specdb::NmrOneD164597Specdb::NmrOneD164598Specdb::NmrOneD164599Specdb::NmrOneD164600Specdb::NmrOneD164601Specdb::NmrOneD164602Specdb::NmrOneD164603Specdb::NmrOneD164604Specdb::NmrOneD164605Specdb::NmrOneD164606Specdb::NmrOneD164607Specdb::NmrOneD164608HMDB31543#<Reference:0x00005556740e4aa0>Arabica coffeeType 1specificCoffea arabica13443Breakfast cerealType 2specificCereals and cereal productsUnknowngenericCoffee and coffee productsUnknowngenericRobusta coffeeType 1specificCoffea canephora49390caramelcoffeemaplesugarsweetwoody