1.0 2010-04-08 22:14:16 UTC 2019-11-26 03:17:22 UTC FDB019302 4-Ethyl-2-hydroxy-3-methyl-2-cyclopenten-1-one Volatile constituent of roasted Arabica coffee beans and heated invert sugar solutions with sweet malty odour. 4-Ethyl-2-hydroxy-3-methyl-2-cyclopenten-1-one is found in coffee and coffee products. 2-Cyclopenten-1-one, 4-ethyl-2-hydroxy-3-methyl 4-Ethyl-3-methyl-2-hydroxy-2-cyclopenten-1-one 4-Ethyl-3-methyl-2-hydroxycyclopent-2-en-1-one C8H12O2 140.1797 140.083729628 4-ethyl-2-hydroxy-3-methylcyclopent-2-en-1-one 4-ethyl-2-hydroxy-3-methylcyclopent-2-en-1-one 71387-71-8 CCC1CC(=O)C(O)=C1C InChI=1S/C8H12O2/c1-3-6-4-7(9)8(10)5(6)2/h6,10H,3-4H2,1-2H3 FFJYTCCZZSZBGQ-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 0.72 ALOGPS logs -0.91 ALOGPS solubility 1.72e+01 g/l ALOGPS logp 1.5 ChemAxon pka_strongest_acidic 9.45 ChemAxon pka_strongest_basic -3.6 ChemAxon iupac 4-ethyl-2-hydroxy-3-methylcyclopent-2-en-1-one ChemAxon average_mass 140.1797 ChemAxon mono_mass 140.083729628 ChemAxon smiles CCC1CC(=O)C(O)=C1C ChemAxon formula C8H12O2 ChemAxon inchi InChI=1S/C8H12O2/c1-3-6-4-7(9)8(10)5(6)2/h6,10H,3-4H2,1-2H3 ChemAxon inchikey FFJYTCCZZSZBGQ-UHFFFAOYSA-N ChemAxon polar_surface_area 37.3 ChemAxon refractivity 40.14 ChemAxon polarizability 15.39 ChemAxon rotatable_bond_count 1 ChemAxon acceptor_count 2 ChemAxon donor_count 1 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsIr 8255 Specdb::MsIr 8256 Specdb::MsIr 8257 Specdb::MsMs 65190 Specdb::MsMs 65191 Specdb::MsMs 65192 Specdb::MsMs 122544 Specdb::MsMs 122545 Specdb::MsMs 122546 Specdb::MsMs 2678734 Specdb::MsMs 2678735 Specdb::MsMs 2678736 Specdb::MsMs 3030356 Specdb::MsMs 3030357 Specdb::MsMs 3030358 Specdb::CMs 13942 Specdb::CMs 46511 Specdb::CMs 153968 Specdb::NmrOneD 34462 Specdb::NmrOneD 34463 Specdb::NmrOneD 34464 Specdb::NmrOneD 34465 Specdb::NmrOneD 34466 Specdb::NmrOneD 34467 Specdb::NmrOneD 34468 Specdb::NmrOneD 34469 Specdb::NmrOneD 34470 Specdb::NmrOneD 34471 Specdb::NmrOneD 34472 Specdb::NmrOneD 34473 Specdb::NmrOneD 34474 Specdb::NmrOneD 34475 Specdb::NmrOneD 34476 Specdb::NmrOneD 34477 Specdb::NmrOneD 34478 Specdb::NmrOneD 34479 Specdb::NmrOneD 34480 Specdb::NmrOneD 34481 HMDB39673 #<Reference:0x000055ce31f3a778> Arabica coffee Type 1 specific Coffea arabica 13443 Coffee and coffee products Unknown generic Robusta coffee Type 1 specific Coffea canephora 49390