1.0 2010-04-08 22:08:04 UTC 2015-07-20 22:22:10 UTC FDB008405 delta-Methylionone Flavouring ingredient 3-Methyl-b-ionone 4-(2,6, 6-Trimethyl-1-cyclohexenyl)-3-methyl-3-buten-2-one 4-(2,6,6-Trimethyl-1-cyclohexenyl)-3-methyl-3-buten-2-one b-iso-Methylionone d-Methylionone Delta-iraldeine FEMA 2713 Isomethyl-beta-ionone Methyl-delta-ionone C14H22O 206.3239 206.167065326 (3E)-3-methyl-4-(2,6,6-trimethylcyclohex-1-en-1-yl)but-3-en-2-one (3E)-3-methyl-4-(2,6,6-trimethylcyclohex-1-en-1-yl)but-3-en-2-one 79-89-0 CC(=O)C(\C)=C\C1=C(C)CCCC1(C)C InChI=1S/C14H22O/c1-10-7-6-8-14(4,5)13(10)9-11(2)12(3)15/h9H,6-8H2,1-5H3/b11-9+ NSSHGPBKKVJJMM-PKNBQFBNSA-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 Alpha-branched alpha,beta-unsaturated ketones Enones Hydrocarbon derivatives Ketones Organic oxides Acryloyl-group Aliphatic homomonocyclic compound Alpha,beta-unsaturated ketone Alpha-branched 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 4.49 ALOGPS logs -3.37 ALOGPS solubility 8.80e-02 g/l ALOGPS logp 3.67 ChemAxon pka_strongest_acidic 19.58 ChemAxon pka_strongest_basic -4.6 ChemAxon iupac (3E)-3-methyl-4-(2,6,6-trimethylcyclohex-1-en-1-yl)but-3-en-2-one ChemAxon average_mass 206.3239 ChemAxon mono_mass 206.167065326 ChemAxon smiles CC(=O)C(\C)=C\C1=C(C)CCCC1(C)C ChemAxon formula C14H22O ChemAxon inchi InChI=1S/C14H22O/c1-10-7-6-8-14(4,5)13(10)9-11(2)12(3)15/h9H,6-8H2,1-5H3/b11-9+ ChemAxon inchikey NSSHGPBKKVJJMM-PKNBQFBNSA-N ChemAxon polar_surface_area 17.07 ChemAxon refractivity 66.18 ChemAxon polarizability 25.38 ChemAxon rotatable_bond_count 2 ChemAxon acceptor_count 1 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsIr 4904 Specdb::MsIr 4905 Specdb::CMs 19239 Specdb::CMs 163378 Specdb::MsMs 84447 Specdb::MsMs 84448 Specdb::MsMs 84449 Specdb::MsMs 146304 Specdb::MsMs 146305 Specdb::MsMs 146306 Specdb::MsMs 2358753 Specdb::MsMs 2358754 Specdb::MsMs 2358755 Specdb::MsMs 2603339 Specdb::MsMs 2603340 Specdb::MsMs 2603341 HMDB31737 #<Reference:0x000055ce320aa450> ambergris floral orris waxy woody