1.0 2010-04-08 22:10:55 UTC 2025-11-19 00:36:19 UTC FDB013823 xi-8,9-Dehydrotheaspirone Volatile flavour constituent of white-fleshed nectarines, oranges and Riesling wine. xi-8,9-Dehydrotheaspirone is found in alcoholic beverages, citrus, and fruits. C13H18O2 206.2808 206.13067982 2,6,10,10-tetramethyl-1-oxaspiro[4.5]deca-2,6-dien-8-one 2,6,10,10-tetramethyl-1-oxaspiro[4.5]deca-2,6-dien-8-one CC1=CCC2(O1)C(C)=CC(=O)CC2(C)C InChI=1S/C13H18O2/c1-9-7-11(14)8-12(3,4)13(9)6-5-10(2)15-13/h5,7H,6,8H2,1-4H3 PYBOFDINXIGETR-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. Cyclohexenones Organic compounds Organic oxygen compounds Organooxygen compounds Carbonyl compounds Aliphatic heteropolycyclic compounds Dihydrofurans Hydrocarbon derivatives Organic oxides Oxacyclic compounds Aliphatic heteropolycyclic compound Cyclohexenone Dihydrofuran Hydrocarbon derivative Organic oxide Organoheterocyclic compound Oxacycle logp 2.76 ALOGPS logs -2.69 ALOGPS solubility 4.19e-01 g/l ALOGPS logp 2.3 ChemAxon pka_strongest_acidic 19.58 ChemAxon pka_strongest_basic -4.8 ChemAxon iupac 2,6,10,10-tetramethyl-1-oxaspiro[4.5]deca-2,6-dien-8-one ChemAxon average_mass 206.2808 ChemAxon mono_mass 206.13067982 ChemAxon smiles CC1=CCC2(O1)C(C)=CC(=O)CC2(C)C ChemAxon formula C13H18O2 ChemAxon inchi InChI=1S/C13H18O2/c1-9-7-11(14)8-12(3,4)13(9)6-5-10(2)15-13/h5,7H,6,8H2,1-4H3 ChemAxon inchikey PYBOFDINXIGETR-UHFFFAOYSA-N ChemAxon polar_surface_area 26.3 ChemAxon refractivity 62.1 ChemAxon polarizability 23.15 ChemAxon rotatable_bond_count 0 ChemAxon acceptor_count 2 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 9365 Specdb::CMs 136872 Specdb::CMs 144606 Specdb::MsIr 6838 Specdb::MsIr 6839 Specdb::MsMs 87237 Specdb::MsMs 87238 Specdb::MsMs 87239 Specdb::MsMs 149703 Specdb::MsMs 149704 Specdb::MsMs 149705 Specdb::MsMs 2432182 Specdb::MsMs 2432183 Specdb::MsMs 2432184 Specdb::MsMs 2503457 Specdb::MsMs 2503458 Specdb::MsMs 2503459 HMDB0035181 Alcoholic beverages Unknown generic Citrus Unknown generic Fruits Unknown generic