1.0 2010-04-08 22:05:43 UTC 2025-11-18 22:49:18 UTC FDB003246 3-Ethyl-1,2-cyclopentanedione Isolated from coffee and tobacco. Flavouring material, with caramel flavour and flavour enhancing props. 3-Ethyl-1,2-cyclopentanedione is found in coffee and coffee products. 3-Ethyl-2-hydroxy-2-cyclopenten-1-one, 9CI FEMA 3152 C7H10O2 126.1531 126.068079564 3-ethylcyclopentane-1,2-dione 3-ethylcyclopentane-1,2-dione 56-40-6 CCC1CCC(=O)C1=O InChI=1S/C7H10O2/c1-2-5-3-4-6(8)7(5)9/h5H,2-4H2,1H3 RRVYBPVLSILURP-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 1.15 ALOGPS logs -0.82 ALOGPS solubility 1.92e+01 g/l ALOGPS logp 1.88 ChemAxon pka_strongest_acidic 16.17 ChemAxon pka_strongest_basic -8.6 ChemAxon iupac 3-ethylcyclopentane-1,2-dione ChemAxon average_mass 126.1531 ChemAxon mono_mass 126.068079564 ChemAxon smiles CCC1CCC(=O)C1=O ChemAxon formula C7H10O2 ChemAxon inchi InChI=1S/C7H10O2/c1-2-5-3-4-6(8)7(5)9/h5H,2-4H2,1H3 ChemAxon inchikey RRVYBPVLSILURP-UHFFFAOYSA-N ChemAxon polar_surface_area 34.14 ChemAxon refractivity 33.57 ChemAxon polarizability 13.25 ChemAxon rotatable_bond_count 1 ChemAxon acceptor_count 2 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsIr 4212 Specdb::MsIr 4213 Specdb::CMs 12376 Specdb::CMs 146090 Specdb::MsMs 97905 Specdb::MsMs 97906 Specdb::MsMs 97907 Specdb::MsMs 162708 Specdb::MsMs 162709 Specdb::MsMs 162710 Specdb::MsMs 2305449 Specdb::MsMs 2305450 Specdb::MsMs 2305451 Specdb::MsMs 2657626 Specdb::MsMs 2657627 Specdb::MsMs 2657628 HMDB31222 #<Reference:0x000055ce33606e98> Arabica coffee Type 1 specific Coffea arabica 13443 Coffee and coffee products Unknown generic Robusta coffee Type 1 specific Coffea canephora 49390