1.02010-04-08 22:10:55 UTC2019-11-26 03:09:06 UTCFDB013823xi-8,9-DehydrotheaspironeVolatile flavour constituent of white-fleshed nectarines, oranges and Riesling wine. xi-8,9-Dehydrotheaspirone is found in alcoholic beverages, citrus, and fruits.C13H18O2206.2808206.130679822,6,10,10-tetramethyl-1-oxaspiro[4.5]deca-2,6-dien-8-one2,6,10,10-tetramethyl-1-oxaspiro[4.5]deca-2,6-dien-8-oneCC1=CCC2(O1)C(C)=CC(=O)CC2(C)CInChI=1S/C13H18O2/c1-9-7-11(14)8-12(3,4)13(9)6-5-10(2)15-13/h5,7H,6,8H2,1-4H3PYBOFDINXIGETR-UHFFFAOYSA-N belongs to the class of organic compounds known as cyclohexenones. Cyclohexenones are compounds containing a cylohexenone moiety, which is a six-membered aliphatic ring that carries a ketone and has one endocyclic double bond.CyclohexenonesOrganic compoundsOrganic oxygen compoundsOrganooxygen compoundsCarbonyl compoundsAliphatic heteropolycyclic compoundsDihydrofuransHydrocarbon derivativesOrganic oxidesOxacyclic compoundsAliphatic heteropolycyclic compoundCyclohexenoneDihydrofuranHydrocarbon derivativeOrganic oxideOrganoheterocyclic compoundOxacyclelogp2.76logs-2.69solubility4.19e-01 g/llogp2.3pka_strongest_acidic19.58pka_strongest_basic-4.8iupac2,6,10,10-tetramethyl-1-oxaspiro[4.5]deca-2,6-dien-8-oneaverage_mass206.2808mono_mass206.13067982smilesCC1=CCC2(O1)C(C)=CC(=O)CC2(C)CformulaC13H18O2inchiInChI=1S/C13H18O2/c1-9-7-11(14)8-12(3,4)13(9)6-5-10(2)15-13/h5,7H,6,8H2,1-4H3inchikeyPYBOFDINXIGETR-UHFFFAOYSA-Npolar_surface_area26.3refractivity62.1polarizability23.15rotatable_bond_count0acceptor_count2donor_count0physiological_charge0formal_charge0Specdb::CMs9365Specdb::CMs136872Specdb::CMs144606Specdb::MsIr6838Specdb::MsIr6839Specdb::MsMs87237Specdb::MsMs87238Specdb::MsMs87239Specdb::MsMs149703Specdb::MsMs149704Specdb::MsMs149705Specdb::MsMs2432182Specdb::MsMs2432183Specdb::MsMs2432184Specdb::MsMs2503457Specdb::MsMs2503458Specdb::MsMs2503459Alcoholic beveragesUnknowngenericCitrusUnknowngenericFruitsUnknowngeneric