1.0 2010-04-08 22:07:57 UTC 2025-11-18 23:07:20 UTC FDB008153 3-Methyl-1,2-cyclopentanedione Constituent 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-one Benzil-related compound, 45 Corylone Cyclotene FEMA 2700 Methylcyclopentenolone (diketo form) C6H8O2 112.1265 112.0524295 3-methylcyclopentane-1,2-dione 3-methylcyclopentane-1,2-dione 765-70-8 CC1CCC(=O)C1=O InChI=1S/C6H8O2/c1-4-2-3-5(7)6(4)8/h4H,2-3H2,1H3 OACYKCIZDVVNJL-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 0.71 ALOGPS logs -0.24 ALOGPS solubility 6.39e+01 g/l ALOGPS melting_point Mp 106.5-107° (anhyd.) logp 1.43 ChemAxon pka_strongest_acidic 16.14 ChemAxon pka_strongest_basic -8.6 ChemAxon iupac 3-methylcyclopentane-1,2-dione ChemAxon average_mass 112.1265 ChemAxon mono_mass 112.0524295 ChemAxon smiles CC1CCC(=O)C1=O ChemAxon formula C6H8O2 ChemAxon inchi InChI=1S/C6H8O2/c1-4-2-3-5(7)6(4)8/h4H,2-3H2,1H3 ChemAxon inchikey OACYKCIZDVVNJL-UHFFFAOYSA-N ChemAxon polar_surface_area 34.14 ChemAxon refractivity 28.97 ChemAxon polarizability 11.3 ChemAxon rotatable_bond_count 0 ChemAxon acceptor_count 2 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsIr 4605 Specdb::MsIr 4606 Specdb::CMs 12237 Specdb::CMs 29073 Specdb::CMs 100853 Specdb::CMs 146482 Specdb::NmrOneD 164589 Specdb::NmrOneD 164590 Specdb::NmrOneD 164591 Specdb::NmrOneD 164592 Specdb::NmrOneD 164593 Specdb::NmrOneD 164594 Specdb::NmrOneD 164595 Specdb::NmrOneD 164596 Specdb::NmrOneD 164597 Specdb::NmrOneD 164598 Specdb::NmrOneD 164599 Specdb::NmrOneD 164600 Specdb::NmrOneD 164601 Specdb::NmrOneD 164602 Specdb::NmrOneD 164603 Specdb::NmrOneD 164604 Specdb::NmrOneD 164605 Specdb::NmrOneD 164606 Specdb::NmrOneD 164607 Specdb::NmrOneD 164608 Specdb::MsMs 292969 Specdb::MsMs 292970 Specdb::MsMs 292971 Specdb::MsMs 333313 Specdb::MsMs 333314 Specdb::MsMs 333315 Specdb::MsMs 2722470 Specdb::MsMs 2722471 Specdb::MsMs 2722472 Specdb::MsMs 2959788 Specdb::MsMs 2959789 Specdb::MsMs 2959790 HMDB31543 #<Reference:0x000055ce3244a8f8> Arabica coffee Type 1 specific Coffea arabica 13443 Breakfast cereal Type 2 specific Cereals and cereal products Unknown generic Coffee and coffee products Unknown generic Robusta coffee Type 1 specific Coffea canephora 49390 caramel coffee maple sugar sweet woody