1.0 2011-09-26 22:55:48 UTC 2025-11-19 02:58:52 UTC FDB029749 (E)-3-oxo-beta-ionone Flavouring compound [Flavornet] C13H18O2 206.285 206.13067982 2,4,4-trimethyl-3-[(1E)-3-oxobut-1-en-1-yl]cyclohex-2-en-1-one 2,4,4-trimethyl-3-[(1E)-3-oxobut-1-en-1-yl]cyclohex-2-en-1-one 29790-29-2 [H]\C(=C(\[H])C1=C(C)C(=O)CCC1(C)C)C(C)=O InChI=1S/C13H18O2/c1-9(14)5-6-11-10(2)12(15)7-8-13(11,3)4/h5-6H,7-8H2,1-4H3/b6-5+ OBHGOXFSRVNKBS-AATRIKPKSA-N belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. Sesquiterpenoids Organic compounds Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Aliphatic homomonocyclic compounds Acryloyl compounds Cyclohexenones Enones Hydrocarbon derivatives Organic oxides Acryloyl-group Aliphatic homomonocyclic compound Alpha,beta-unsaturated ketone Carbonyl group Cyclic ketone Cyclofarsesane sesquiterpenoid Cyclohexenone Enone Hydrocarbon derivative Ionone derivative Ketone Megastigmane sesquiterpenoid Organic oxide Organic oxygen compound Organooxygen compound Sesquiterpenoid logp 2.88 ALOGPS logs -2.90 ALOGPS solubility 2.63e-01 g/l ALOGPS logp 2.61 ChemAxon pka_strongest_acidic 19.49 ChemAxon pka_strongest_basic -4.7 ChemAxon iupac 2,4,4-trimethyl-3-[(1E)-3-oxobut-1-en-1-yl]cyclohex-2-en-1-one ChemAxon average_mass 206.285 ChemAxon mono_mass 206.13067982 ChemAxon smiles [H]\C(=C(\[H])C1=C(C)C(=O)CCC1(C)C)C(C)=O ChemAxon formula C13H18O2 ChemAxon inchi InChI=1S/C13H18O2/c1-9(14)5-6-11-10(2)12(15)7-8-13(11,3)4/h5-6H,7-8H2,1-4H3/b6-5+ ChemAxon inchikey OBHGOXFSRVNKBS-AATRIKPKSA-N ChemAxon polar_surface_area 34.14 ChemAxon refractivity 62.52 ChemAxon polarizability 23.48 ChemAxon rotatable_bond_count 2 ChemAxon acceptor_count 2 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 1285234 Specdb::MsMs 1285235 Specdb::MsMs 1285236 Specdb::MsMs 1400050 Specdb::MsMs 1400051 Specdb::MsMs 1400052 Specdb::MsMs 3607366 Specdb::MsMs 3607367 Specdb::MsMs 3607368 Specdb::MsMs 3607369 Specdb::MsMs 3607370 Specdb::MsMs 3607371 Carrot Type 1 specific Daucus carota ssp. sativus 79200 wood woody