1.0 2010-04-08 22:12:37 UTC 2015-07-20 23:32:14 UTC FDB016747 3-Methyl-alpha-ionyl acetate Flavouring ingredient for candies etc. 3-Methyl-a-ionyl acetate a-Isomethylionyl acetate alpha-Isomethylionyl acetate FEMA 3845 Isomethylionyl acetate, alpha- Methyl alpha-ionylacetate Methyl-alpha-ionyl acetate C16H26O2 250.3764 250.193280076 (3E)-3-methyl-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-yl acetate (3E)-3-methyl-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-yl acetate 68555-61-3 CC(OC(C)=O)C(\C)=C\C1C(C)=CCCC1(C)C InChI=1S/C16H26O2/c1-11-8-7-9-16(5,6)15(11)10-12(2)13(3)18-14(4)17/h8,10,13,15H,7,9H2,1-6H3/b12-10+ TYUPZTIJMKMYHL-ZRDIBKRKSA-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 Carbonyl compounds Carboxylic acid esters Hydrocarbon derivatives Monocarboxylic acids and derivatives Organic oxides Aliphatic homomonocyclic compound Carbonyl group Carboxylic acid derivative Carboxylic acid ester Cyclofarsesane sesquiterpenoid Hydrocarbon derivative Ionone derivative Megastigmane sesquiterpenoid Monocarboxylic acid or derivatives Organic oxide Organic oxygen compound Organooxygen compound Sesquiterpenoid logp 5.62 ALOGPS logs -3.85 ALOGPS solubility 3.50e-02 g/l ALOGPS logp 3.77 ChemAxon pka_strongest_basic -7 ChemAxon iupac (3E)-3-methyl-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-yl acetate ChemAxon average_mass 250.3764 ChemAxon mono_mass 250.193280076 ChemAxon smiles CC(OC(C)=O)C(\C)=C\C1C(C)=CCCC1(C)C ChemAxon formula C16H26O2 ChemAxon inchi InChI=1S/C16H26O2/c1-11-8-7-9-16(5,6)15(11)10-12(2)13(3)18-14(4)17/h8,10,13,15H,7,9H2,1-6H3/b12-10+ ChemAxon inchikey TYUPZTIJMKMYHL-ZRDIBKRKSA-N ChemAxon polar_surface_area 26.3 ChemAxon refractivity 76.52 ChemAxon polarizability 29.43 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 1 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 10697 Specdb::CMs 130672 Specdb::CMs 138406 Specdb::MsMs 81744 Specdb::MsMs 81745 Specdb::MsMs 81746 Specdb::MsMs 142923 Specdb::MsMs 142924 Specdb::MsMs 142925 Specdb::MsMs 2453860 Specdb::MsMs 2453861 Specdb::MsMs 2453862 Specdb::MsMs 2485071 Specdb::MsMs 2485072 Specdb::MsMs 2485073 HMDB37631 #<Reference:0x00007f093c169aa8> floral fruity powdery vetiver violet woody