1.02010-04-08 22:08:04 UTC2018-05-28 23:18:28 UTCFDB0084063-Methyl-4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-3-buten-2-oneIt is used as a food additive .3-Methyl-a-iononeCetone AlphaFEMA 2714Isomethyl-a-iononeC14H22O206.3239206.167065326(3E)-3-methyl-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-one(3E)-3-methyl-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-one127-51-5CC(=O)C(\C)=C\C1C(C)=CCCC1(C)CInChI=1S/C14H22O/c1-10-7-6-8-14(4,5)13(10)9-11(2)12(3)15/h7,9,13H,6,8H2,1-5H3/b11-9+JRJBVWJSTHECJK-PKNBQFBNSA-N belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.SesquiterpenoidsOrganic compoundsLipids and lipid-like moleculesPrenol lipidsSesquiterpenoidsAliphatic homomonocyclic compoundsAcryloyl compoundsAlpha-branched alpha,beta-unsaturated ketonesEnonesHydrocarbon derivativesKetonesOrganic oxidesAcryloyl-groupAliphatic homomonocyclic compoundAlpha,beta-unsaturated ketoneAlpha-branched alpha,beta-unsaturated-ketoneCarbonyl groupCyclofarsesane sesquiterpenoidEnoneHydrocarbon derivativeIonone derivativeKetoneMegastigmane sesquiterpenoidOrganic oxideOrganic oxygen compoundOrganooxygen compoundSesquiterpenoidlogp4.69logs-3.51solubility6.40e-02 g/llogp3.71pka_strongest_acidic19.7pka_strongest_basic-4.8iupac(3E)-3-methyl-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-oneaverage_mass206.3239mono_mass206.167065326smilesCC(=O)C(\C)=C\C1C(C)=CCCC1(C)CformulaC14H22OinchiInChI=1S/C14H22O/c1-10-7-6-8-14(4,5)13(10)9-11(2)12(3)15/h7,9,13H,6,8H2,1-5H3/b11-9+inchikeyJRJBVWJSTHECJK-PKNBQFBNSA-Npolar_surface_area17.07refractivity66.45polarizability24.96rotatable_bond_count2acceptor_count1donor_count0physiological_charge0formal_charge0Specdb::MsIr4906Specdb::CMs2964Specdb::CMs162486Specdb::MsMs108609Specdb::MsMs108610Specdb::MsMs108611Specdb::MsMs175869Specdb::MsMs175870Specdb::MsMs175871Specdb::MsMs2451604Specdb::MsMs2451605Specdb::MsMs2451606Specdb::MsMs2487924Specdb::MsMs2487925Specdb::MsMs2487926floralfruitypowderyteavioletwoody