1.0 2026-09-22 22:27:49 UTC 2026-09-22 22:27:49 UTC FDB118982 beta-Jonone 4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one C13H20O 192.2973 192.151415262 (3E)-4-(2,6,6-trimethylcyclohex-1-en-1-yl)but-3-en-2-one β-ionone CC(=O)\C=C\C1=C(C)CCCC1(C)C InChI=1S/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h7-8H,5-6,9H2,1-4H3/b8-7+ PSQYTAPXSHCGMF-BQYQJAHWSA-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 Enones Hydrocarbon derivatives Ketones Organic oxides Acryloyl-group Aliphatic homomonocyclic compound Alpha,beta-unsaturated ketone Carbonyl group Cyclofarsesane sesquiterpenoid Enone Hydrocarbon derivative Ionone derivative Ketone Megastigmane sesquiterpenoid Organic oxide Organic oxygen compound Organooxygen compound Sesquiterpenoid ionone logp 4.11 ALOGPS logs -3.27 ALOGPS solubility 1.04e-01 g/l ALOGPS logp 3.28 ChemAxon pka_strongest_acidic 19.71 ChemAxon pka_strongest_basic -4.7 ChemAxon iupac (3E)-4-(2,6,6-trimethylcyclohex-1-en-1-yl)but-3-en-2-one ChemAxon average_mass 192.2973 ChemAxon mono_mass 192.151415262 ChemAxon smiles CC(=O)\C=C\C1=C(C)CCCC1(C)C ChemAxon formula C13H20O ChemAxon inchi InChI=1S/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h7-8H,5-6,9H2,1-4H3/b8-7+ ChemAxon inchikey PSQYTAPXSHCGMF-BQYQJAHWSA-N ChemAxon polar_surface_area 17.07 ChemAxon refractivity 61.82 ChemAxon polarizability 23.36 ChemAxon rotatable_bond_count 2 ChemAxon acceptor_count 1 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::EiMs 1475 Specdb::MsIr 7277 Specdb::MsIr 7278 Specdb::NmrOneD 3744 Specdb::NmrOneD 328882 Specdb::NmrOneD 328883 Specdb::NmrOneD 328884 Specdb::NmrOneD 328885 Specdb::NmrOneD 328886 Specdb::NmrOneD 328887 Specdb::NmrOneD 328888 Specdb::NmrOneD 328889 Specdb::NmrOneD 328890 Specdb::NmrOneD 328891 Specdb::NmrOneD 328892 Specdb::NmrOneD 328893 Specdb::NmrOneD 328894 Specdb::NmrOneD 328895 Specdb::NmrOneD 328896 Specdb::NmrOneD 328897 Specdb::NmrOneD 328898 Specdb::NmrOneD 328899 Specdb::NmrOneD 328900 Specdb::NmrOneD 328901 Specdb::CMs 2779 Specdb::CMs 27290 Specdb::CMs 28036 Specdb::CMs 28663 Specdb::CMs 28806 Specdb::CMs 29033 Specdb::CMs 101829 Specdb::CMs 101830 Specdb::CMs 101831 Specdb::CMs 101832 Specdb::CMs 101833 Specdb::CMs 168688 Specdb::MsMs 99234 Specdb::MsMs 99235 Specdb::MsMs 99236 Specdb::MsMs 164349 Specdb::MsMs 164350 Specdb::MsMs 164351 Specdb::MsMs 2838711 Specdb::MsMs 2838712 Specdb::MsMs 2838713 Specdb::MsMs 2869695 Specdb::MsMs 2869696 Specdb::MsMs 2869697