1.0 2010-04-08 22:14:56 UTC 2019-11-26 03:18:44 UTC FDB020293 3,4,4-Trimethyl-1,2-cyclopentanedione Aroma constituent of roasted Arabica coffee beans with sweet, burnt odour. 3,4,4-Trimethyl-1,2-cyclopentanedione is found in coffee and coffee products. 2-Hydroxy-3,4,4-trimethyl-2-cyclopenten-1-one C8H12O2 140.1797 140.083729628 2-hydroxy-3,4,4-trimethylcyclopent-2-en-1-one 2-hydroxy-3,4,4-trimethylcyclopent-2-en-1-one 86702-81-0 CC1=C(O)C(=O)CC1(C)C InChI=1S/C8H12O2/c1-5-7(10)6(9)4-8(5,2)3/h10H,4H2,1-3H3 LTRJTLUJZFBIEN-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 Enols Hydrocarbon derivatives Organic oxides Aliphatic homomonocyclic compound Cyclic ketone Enol Hydrocarbon derivative Organic oxide logp 0.77 ALOGPS logs -0.80 ALOGPS solubility 2.22e+01 g/l ALOGPS logp 1.35 ChemAxon pka_strongest_acidic 9.41 ChemAxon pka_strongest_basic -3.6 ChemAxon iupac 2-hydroxy-3,4,4-trimethylcyclopent-2-en-1-one ChemAxon average_mass 140.1797 ChemAxon mono_mass 140.083729628 ChemAxon smiles CC1=C(O)C(=O)CC1(C)C ChemAxon formula C8H12O2 ChemAxon inchi InChI=1S/C8H12O2/c1-5-7(10)6(9)4-8(5,2)3/h10H,4H2,1-3H3 ChemAxon inchikey LTRJTLUJZFBIEN-UHFFFAOYSA-N ChemAxon polar_surface_area 37.3 ChemAxon refractivity 40.01 ChemAxon polarizability 15.17 ChemAxon rotatable_bond_count 0 ChemAxon acceptor_count 2 ChemAxon donor_count 1 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 311323 Specdb::MsMs 311324 Specdb::MsMs 311325 Specdb::MsMs 356281 Specdb::MsMs 356282 Specdb::MsMs 356283 Specdb::MsMs 2343123 Specdb::MsMs 2343124 Specdb::MsMs 2343125 Specdb::MsMs 2596315 Specdb::MsMs 2596316 Specdb::MsMs 2596317 Specdb::MsIr 8988 Specdb::MsIr 8989 Specdb::MsIr 8990 Specdb::CMs 20347 Specdb::CMs 46815 Specdb::CMs 166663 Specdb::NmrOneD 41082 Specdb::NmrOneD 41083 Specdb::NmrOneD 41084 Specdb::NmrOneD 41085 Specdb::NmrOneD 41086 Specdb::NmrOneD 41087 Specdb::NmrOneD 41088 Specdb::NmrOneD 41089 Specdb::NmrOneD 41090 Specdb::NmrOneD 41091 Specdb::NmrOneD 41092 Specdb::NmrOneD 41093 Specdb::NmrOneD 41094 Specdb::NmrOneD 41095 Specdb::NmrOneD 41096 Specdb::NmrOneD 41097 Specdb::NmrOneD 41098 Specdb::NmrOneD 41099 Specdb::NmrOneD 41100 Specdb::NmrOneD 41101 HMDB40526 #<Reference:0x000055ce30256da0> Arabica coffee Type 1 specific Coffea arabica 13443 Coffee and coffee products Unknown generic Robusta coffee Type 1 specific Coffea canephora 49390