1.0 2010-04-08 22:12:11 UTC 2019-11-26 03:12:36 UTC FDB016006 3,4-Dimethyl-1,2-cyclopentanedione Constituent 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-one 3,4-Dimethyl-1,2-cyclopentadione 3,4-Dimethylcyclopentane-1,2-dione FEMA 3268 C7H10O2 126.1531 126.068079564 3,4-dimethylcyclopentane-1,2-dione 3,4-dimethylcyclopentane-1,2-dione 13494-06-9 CC1CC(=O)C(=O)C1C InChI=1S/C7H10O2/c1-4-3-6(8)7(9)5(4)2/h4-5H,3H2,1-2H3 WGAVDEVFJDQIMZ-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 ketones Organic compounds Organic oxygen compounds Organooxygen compounds Carbonyl compounds Aliphatic homomonocyclic compounds Hydrocarbon derivatives Organic oxides Aliphatic homomonocyclic compound Cyclic ketone Hydrocarbon derivative Organic oxide logp 1.03 ALOGPS logs -0.74 ALOGPS solubility 2.27e+01 g/l ALOGPS melting_point Mp 71-72° logp 1.72 ChemAxon pka_strongest_acidic 16.71 ChemAxon pka_strongest_basic -8.6 ChemAxon iupac 3,4-dimethylcyclopentane-1,2-dione ChemAxon average_mass 126.1531 ChemAxon mono_mass 126.068079564 ChemAxon smiles CC1CC(=O)C(=O)C1C ChemAxon formula C7H10O2 ChemAxon inchi InChI=1S/C7H10O2/c1-4-3-6(8)7(9)5(4)2/h4-5H,3H2,1-2H3 ChemAxon inchikey WGAVDEVFJDQIMZ-UHFFFAOYSA-N ChemAxon polar_surface_area 34.14 ChemAxon refractivity 33.51 ChemAxon polarizability 13.2 ChemAxon rotatable_bond_count 0 ChemAxon acceptor_count 2 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 21020 Specdb::CMs 161734 Specdb::MsMs 12185 Specdb::MsMs 12186 Specdb::MsMs 12187 Specdb::MsMs 18857 Specdb::MsMs 18858 Specdb::MsMs 18859 Specdb::MsMs 2783710 Specdb::MsMs 2783711 Specdb::MsMs 2783712 Specdb::MsMs 2922175 Specdb::MsMs 2922176 Specdb::MsMs 2922177 Specdb::NmrOneD 138430 Specdb::NmrOneD 138431 Specdb::NmrOneD 138432 Specdb::NmrOneD 138433 Specdb::NmrOneD 138434 Specdb::NmrOneD 138435 Specdb::NmrOneD 138436 Specdb::NmrOneD 138437 Specdb::NmrOneD 138438 Specdb::NmrOneD 138439 Specdb::NmrOneD 138440 Specdb::NmrOneD 138441 Specdb::NmrOneD 138442 Specdb::NmrOneD 138443 Specdb::NmrOneD 138444 Specdb::NmrOneD 138445 Specdb::NmrOneD 138446 Specdb::NmrOneD 138447 Specdb::NmrOneD 138448 Specdb::NmrOneD 138449 HMDB37026 #<Reference:0x000055ce32cb26f8> Arabica coffee Type 1 specific Coffea arabica 13443 Coffee and coffee products Unknown generic Robusta coffee Type 1 specific Coffea canephora 49390 anise balsam caramel fenugreek licorice maple sugar sweet