1.0 2010-04-08 22:07:39 UTC 2019-11-26 03:01:41 UTC FDB007535 alpha-3-Oxo-damascone Alpha-3-oxo-damascone is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). Alpha-3-oxo-damascone can be found in common grape, which makes alpha-3-oxo-damascone a potential biomarker for the consumption of this food product. C13H18O2 206.2808 206.13067982 (4S)-4-[(2E)-but-2-enoyl]-3,5,5-trimethylcyclohex-2-en-1-one (4S)-4-[(2E)-but-2-enoyl]-3,5,5-trimethylcyclohex-2-en-1-one C\C=C\C(=O)[C@@H]1C(C)=CC(=O)CC1(C)C InChI=1S/C13H18O2/c1-5-6-11(15)12-9(2)7-10(14)8-13(12,3)4/h5-7,12H,8H2,1-4H3/b6-5+/t12-/m0/s1 CATMHDIEBOVJJJ-FYJFLYSWSA-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 homomonocyclic compounds Acryloyl compounds Enones Hydrocarbon derivatives Organic oxides Acryloyl-group Aliphatic homomonocyclic compound Alpha,beta-unsaturated ketone Cyclohexenone Enone Hydrocarbon derivative Organic oxide logp 3.05 ALOGPS logs -2.68 ALOGPS solubility 4.35e-01 g/l ALOGPS logp 3.01 ChemAxon pka_strongest_acidic 16.71 ChemAxon pka_strongest_basic -4.6 ChemAxon iupac (4S)-4-[(2E)-but-2-enoyl]-3,5,5-trimethylcyclohex-2-en-1-one ChemAxon average_mass 206.2808 ChemAxon mono_mass 206.13067982 ChemAxon smiles C\C=C\C(=O)[C@@H]1C(C)=CC(=O)CC1(C)C ChemAxon formula C13H18O2 ChemAxon inchi InChI=1S/C13H18O2/c1-5-6-11(15)12-9(2)7-10(14)8-13(12,3)4/h5-7,12H,8H2,1-4H3/b6-5+/t12-/m0/s1 ChemAxon inchikey CATMHDIEBOVJJJ-FYJFLYSWSA-N ChemAxon polar_surface_area 34.14 ChemAxon refractivity 62.76 ChemAxon polarizability 23.46 ChemAxon rotatable_bond_count 2 ChemAxon acceptor_count 2 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 43734 Specdb::MsMs 43735 Specdb::MsMs 43736 Specdb::MsMs 151701 Specdb::MsMs 151702 Specdb::MsMs 151703 Specdb::MsMs 3604103 Specdb::MsMs 3604104 Specdb::MsMs 3604105 Specdb::MsMs 3604106 Specdb::MsMs 3604107 Specdb::MsMs 3604108 Common grape Type 1 specific Vitis vinifera 29760