1.0 2010-04-08 22:10:07 UTC 2025-11-18 23:35:49 UTC FDB012339 3-Methyl-1,2-cyclohexanedione Constituent of coffee. Flavouring ingredient. 3-Methyl-1,2-cyclohexanedione is found in coffee and coffee products. 2-Hydroxy-3-methyl-2-cyclohexen-1-one FEMA 3305 C7H10O2 126.1531 126.068079564 3-methylcyclohexane-1,2-dione 3-methylcyclohexane-1,2-dione 3008-43-3 CC1CCCC(=O)C1=O InChI=1S/C7H10O2/c1-5-3-2-4-6(8)7(5)9/h5H,2-4H2,1H3 JDXJKLGWPNXSHL-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 -0.86 ALOGPS solubility 1.74e+01 g/l ALOGPS melting_point Mp 64-65° logp 1.88 ChemAxon pka_strongest_acidic 17.05 ChemAxon pka_strongest_basic -8.6 ChemAxon iupac 3-methylcyclohexane-1,2-dione ChemAxon average_mass 126.1531 ChemAxon mono_mass 126.068079564 ChemAxon smiles CC1CCCC(=O)C1=O ChemAxon formula C7H10O2 ChemAxon inchi InChI=1S/C7H10O2/c1-5-3-2-4-6(8)7(5)9/h5H,2-4H2,1H3 ChemAxon inchikey JDXJKLGWPNXSHL-UHFFFAOYSA-N ChemAxon polar_surface_area 34.14 ChemAxon refractivity 33.57 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 18040 Specdb::CMs 135458 Specdb::CMs 143192 Specdb::MsIr 6401 Specdb::MsIr 6402 Specdb::MsMs 87405 Specdb::MsMs 87406 Specdb::MsMs 87407 Specdb::MsMs 149904 Specdb::MsMs 149905 Specdb::MsMs 149906 Specdb::MsMs 2401211 Specdb::MsMs 2401212 Specdb::MsMs 2401213 Specdb::MsMs 2538377 Specdb::MsMs 2538378 Specdb::MsMs 2538379 Specdb::NmrOneD 124338 Specdb::NmrOneD 124339 Specdb::NmrOneD 124340 Specdb::NmrOneD 124341 Specdb::NmrOneD 124342 Specdb::NmrOneD 124343 Specdb::NmrOneD 124344 Specdb::NmrOneD 124345 Specdb::NmrOneD 124346 Specdb::NmrOneD 124347 Specdb::NmrOneD 124348 Specdb::NmrOneD 124349 Specdb::NmrOneD 124350 Specdb::NmrOneD 124351 Specdb::NmrOneD 124352 Specdb::NmrOneD 124353 Specdb::NmrOneD 124354 Specdb::NmrOneD 124355 Specdb::NmrOneD 124356 Specdb::NmrOneD 124357 HMDB34080 #<Reference:0x000055ce2f563698> Arabica coffee Type 1 specific Coffea arabica 13443 Coffee and coffee products Unknown generic Robusta coffee Type 1 specific Coffea canephora 49390 burnt coffee sugar