1.0 2010-04-08 22:07:39 UTC 2025-11-18 23:04:59 UTC FDB007530 3-Oxo-beta-damascone 3-oxo-beta-damascone is a member of the class of 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. 3-oxo-beta-damascone is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). 3-oxo-beta-damascone can be found in common grape, which makes 3-oxo-beta-damascone a potential biomarker for the consumption of this food product. C13H18O2 206.2808 206.13067982 4-[(2E)-but-2-enoyl]-3,5,5-trimethylcyclohex-3-en-1-one 4-[(2E)-but-2-enoyl]-3,5,5-trimethylcyclohex-3-en-1-one C\C=C\C(=O)C1=C(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/h5-6H,7-8H2,1-4H3/b6-5+ IVBOBZYOBZBYMI-AATRIKPKSA-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 3.12 ALOGPS logs -2.77 ALOGPS solubility 3.51e-01 g/l ALOGPS logp 2.86 ChemAxon pka_strongest_acidic 14.38 ChemAxon pka_strongest_basic -4.8 ChemAxon iupac 4-[(2E)-but-2-enoyl]-3,5,5-trimethylcyclohex-3-en-1-one ChemAxon average_mass 206.2808 ChemAxon mono_mass 206.13067982 ChemAxon smiles C\C=C\C(=O)C1=C(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/h5-6H,7-8H2,1-4H3/b6-5+ ChemAxon inchikey IVBOBZYOBZBYMI-AATRIKPKSA-N ChemAxon polar_surface_area 34.14 ChemAxon refractivity 62.54 ChemAxon polarizability 23.57 ChemAxon rotatable_bond_count 2 ChemAxon acceptor_count 2 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 93807 Specdb::MsMs 93808 Specdb::MsMs 93809 Specdb::MsMs 157656 Specdb::MsMs 157657 Specdb::MsMs 157658 Specdb::MsMs 3604085 Specdb::MsMs 3604086 Specdb::MsMs 3604087 Specdb::MsMs 3604088 Specdb::MsMs 3604089 Specdb::MsMs 3604090 Common grape Type 1 specific Vitis vinifera 29760