1.0 2010-04-08 22:12:11 UTC 2025-11-19 01:35:34 UTC FDB016007 3,5-Dimethyl-1,2-cyclopentanedione Constituent of coffee and cooked cured pork. Flavouring agent. 3,5-Dimethyl-1,2-cyclopentanedione is found in coffee and coffee products and animal foods. 1,2-Cyclopentanedione, 3,5-dimethyl- 2-Hydroxy-3,5-dimethyl-2-cyclopenten-1-one, 9CI 3,5-Dimethyl-1,2-cyclopentadione 3,5-Dimethylcyclopentane-1,2-dione FEMA 3269 C7H10O2 126.1531 126.068079564 3,5-dimethylcyclopentane-1,2-dione 3,5-dimethylcyclopentane-1,2-dione 13494-07-0 CC1CC(C)C(=O)C1=O InChI=1S/C7H10O2/c1-4-3-5(2)7(9)6(4)8/h4-5H,3H2,1-2H3 MIDXCONKKJTLDX-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 1.11 ALOGPS logs -0.73 ALOGPS solubility 2.36e+01 g/l ALOGPS melting_point Mp 91-92° logp 1.97 ChemAxon pka_strongest_acidic 16.43 ChemAxon pka_strongest_basic -8.7 ChemAxon iupac 3,5-dimethylcyclopentane-1,2-dione ChemAxon average_mass 126.1531 ChemAxon mono_mass 126.068079564 ChemAxon smiles CC1CC(C)C(=O)C1=O ChemAxon formula C7H10O2 ChemAxon inchi InChI=1S/C7H10O2/c1-4-3-5(2)7(9)6(4)8/h4-5H,3H2,1-2H3 ChemAxon inchikey MIDXCONKKJTLDX-UHFFFAOYSA-N ChemAxon polar_surface_area 34.14 ChemAxon refractivity 33.54 ChemAxon polarizability 13.25 ChemAxon rotatable_bond_count 0 ChemAxon acceptor_count 2 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 24867 Specdb::CMs 156927 Specdb::MsMs 69108 Specdb::MsMs 69109 Specdb::MsMs 69110 Specdb::MsMs 127311 Specdb::MsMs 127312 Specdb::MsMs 127313 Specdb::MsMs 2291358 Specdb::MsMs 2291359 Specdb::MsMs 2291360 Specdb::MsMs 2643846 Specdb::MsMs 2643847 Specdb::MsMs 2643848 Specdb::NmrOneD 138450 Specdb::NmrOneD 138451 Specdb::NmrOneD 138452 Specdb::NmrOneD 138453 Specdb::NmrOneD 138454 Specdb::NmrOneD 138455 Specdb::NmrOneD 138456 Specdb::NmrOneD 138457 Specdb::NmrOneD 138458 Specdb::NmrOneD 138459 Specdb::NmrOneD 138460 Specdb::NmrOneD 138461 Specdb::NmrOneD 138462 Specdb::NmrOneD 138463 Specdb::NmrOneD 138464 Specdb::NmrOneD 138465 Specdb::NmrOneD 138466 Specdb::NmrOneD 138467 Specdb::NmrOneD 138468 Specdb::NmrOneD 138469 HMDB37027 #<Reference:0x000055ce3186d760> Arabica coffee Type 1 specific Coffea arabica 13443 Coffee and coffee products Unknown generic Robusta coffee Type 1 specific Coffea canephora 49390 caramel maple sweet