1.02010-04-08 22:12:11 UTC2019-11-26 03:12:36 UTCFDB0160063,4-Dimethyl-1,2-cyclopentanedioneConstituent of coffee. Flavouring additive with sugary/maple/caramel taste. 3,4-Dimethyl-1,2-cyclopentanedione is found in coffee and coffee products.2-Hydroxy-3,4-dimethyl-2-cyclopenten-1-one3,4-Dimethyl-1,2-cyclopentadione3,4-Dimethylcyclopentane-1,2-dioneFEMA 3268C7H10O2126.1531126.0680795643,4-dimethylcyclopentane-1,2-dione3,4-dimethylcyclopentane-1,2-dione13494-06-9CC1CC(=O)C(=O)C1CInChI=1S/C7H10O2/c1-4-3-6(8)7(9)5(4)2/h4-5H,3H2,1-2H3WGAVDEVFJDQIMZ-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-0.74solubility2.27e+01 g/lmelting_pointMp 71-72°logp1.72pka_strongest_acidic16.71pka_strongest_basic-8.6iupac3,4-dimethylcyclopentane-1,2-dioneaverage_mass126.1531mono_mass126.068079564smilesCC1CC(=O)C(=O)C1CformulaC7H10O2inchiInChI=1S/C7H10O2/c1-4-3-6(8)7(9)5(4)2/h4-5H,3H2,1-2H3inchikeyWGAVDEVFJDQIMZ-UHFFFAOYSA-Npolar_surface_area34.14refractivity33.51polarizability13.2rotatable_bond_count0acceptor_count2donor_count0physiological_charge0formal_charge0Specdb::CMs21020Specdb::CMs161734Specdb::NmrOneD138430Specdb::NmrOneD138431Specdb::NmrOneD138432Specdb::NmrOneD138433Specdb::NmrOneD138434Specdb::NmrOneD138435Specdb::NmrOneD138436Specdb::NmrOneD138437Specdb::NmrOneD138438Specdb::NmrOneD138439Specdb::NmrOneD138440Specdb::NmrOneD138441Specdb::NmrOneD138442Specdb::NmrOneD138443Specdb::NmrOneD138444Specdb::NmrOneD138445Specdb::NmrOneD138446Specdb::NmrOneD138447Specdb::NmrOneD138448Specdb::NmrOneD138449Specdb::MsMs12185Specdb::MsMs12186Specdb::MsMs12187Specdb::MsMs18857Specdb::MsMs18858Specdb::MsMs18859Specdb::MsMs2783710Specdb::MsMs2783711Specdb::MsMs2783712Specdb::MsMs2922175Specdb::MsMs2922176Specdb::MsMs2922177HMDB37026#<Reference:0x0000555675e1d810>Arabica coffeeType 1specificCoffea arabica13443Coffee and coffee productsUnknowngenericRobusta coffeeType 1specificCoffea canephora49390anisebalsamcaramelfenugreeklicoricemaplesugarsweet