1.0 2010-04-08 22:11:18 UTC 2018-05-29 01:12:25 UTC FDB014487 (R)-(E)-4,7-Megastigmadien-9-one Constituent of many essential oils. Flavouring agent with woody-violet fragrance (+)-(6R)-alpha-Ionone (+)-alpha-Ionone (R-(E))-4-(2,6,6-Trimethyl-2-cyclohexen-1-yl)-3-buten-2-one (R)-(+)-alpha-Ionone (R)-alpha-Ionone 3-Buten-2-one, 4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-, (R)-(+)- (8CI) 3-Buten-2-one, 4-[(1R)-2,6,6-trimethyl-2-cyclohexen-1-yl]-, (3E)- 4-[(1R)-2,6,6-Trimethyl-2-cyclohexen-1-yl]-(3e)-3-buten-2-one Parmone C13H20O 192.2973 192.151415262 (3E)-4-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]but-3-en-2-one (3E)-4-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]but-3-en-2-one 24190-29-2 CC(=O)\C=C\[C@H]1C(C)=CCCC1(C)C InChI=1S/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h6-8,12H,5,9H2,1-4H3/b8-7+/t12-/m0/s1 UZFLPKAIBPNNCA-GUOLPTJISA-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 logp 4.14 ALOGPS logs -3.59 ALOGPS solubility 4.96e-02 g/l ALOGPS logp 3.32 ChemAxon pka_strongest_acidic 19.83 ChemAxon pka_strongest_basic -4.9 ChemAxon iupac (3E)-4-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]but-3-en-2-one ChemAxon average_mass 192.2973 ChemAxon mono_mass 192.151415262 ChemAxon smiles CC(=O)\C=C\[C@H]1C(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/h6-8,12H,5,9H2,1-4H3/b8-7+/t12-/m0/s1 ChemAxon inchikey UZFLPKAIBPNNCA-GUOLPTJISA-N ChemAxon polar_surface_area 17.07 ChemAxon refractivity 62.09 ChemAxon polarizability 23.08 ChemAxon rotatable_bond_count 2 ChemAxon acceptor_count 1 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsIr 6982 Specdb::MsIr 6983 Specdb::CMs 14644 Specdb::CMs 27291 Specdb::CMs 28431 Specdb::CMs 28805 Specdb::CMs 101745 Specdb::CMs 101746 Specdb::CMs 101747 Specdb::CMs 151320 Specdb::MsMs 94113 Specdb::MsMs 94114 Specdb::MsMs 94115 Specdb::MsMs 158067 Specdb::MsMs 158068 Specdb::MsMs 158069 Specdb::MsMs 2816233 Specdb::MsMs 2816234 Specdb::MsMs 2816235 Specdb::MsMs 2892566 Specdb::MsMs 2892567 Specdb::MsMs 2892568 HMDB35753 #<Reference:0x000055ce319c41e0>