1.0 2011-03-17 23:27:57 UTC 2025-11-19 02:39:17 UTC FDB021723 5-Megastigmen-7-yne-3,9-diol 5-megastigmen-7-yne-3,9-diol is a member of the class of compounds known as secondary alcohols. Secondary alcohols are compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl). 5-megastigmen-7-yne-3,9-diol is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). 5-megastigmen-7-yne-3,9-diol can be found in common grape, which makes 5-megastigmen-7-yne-3,9-diol a potential biomarker for the consumption of this food product. 3-Hydroxy-7,8-didehydro-b-ionol 5-Megastigmen-7-yne-3,9-diol C13H20O2 208.2967 208.146329884 4-(3-hydroxybut-1-yn-1-yl)-3,5,5-trimethylcyclohex-3-en-1-ol 4-(3-hydroxybut-1-yn-1-yl)-3,5,5-trimethylcyclohex-3-en-1-ol 58023-72-6 CC(O)C#CC1=C(C)CC(O)CC1(C)C InChI=1S/C13H20O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h10-11,14-15H,7-8H2,1-4H3 PJYBCOAMCYWPHQ-UHFFFAOYSA-N belongs to the class of organic compounds known as secondary alcohols. Secondary alcohols are compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl). Secondary alcohols Organic compounds Organic oxygen compounds Organooxygen compounds Alcohols and polyols Aliphatic homomonocyclic compounds Hydrocarbon derivatives Aliphatic homomonocyclic compound Hydrocarbon derivative Secondary alcohol logp 1.79 ALOGPS logs -3.00 ALOGPS solubility 2.07e-01 g/l ALOGPS logp 1.6 ChemAxon pka_strongest_acidic 14.16 ChemAxon pka_strongest_basic -1.2 ChemAxon iupac 4-(3-hydroxybut-1-yn-1-yl)-3,5,5-trimethylcyclohex-3-en-1-ol ChemAxon average_mass 208.2967 ChemAxon mono_mass 208.146329884 ChemAxon smiles CC(O)C#CC1=C(C)CC(O)CC1(C)C ChemAxon formula C13H20O2 ChemAxon inchi InChI=1S/C13H20O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h10-11,14-15H,7-8H2,1-4H3 ChemAxon inchikey PJYBCOAMCYWPHQ-UHFFFAOYSA-N ChemAxon polar_surface_area 40.46 ChemAxon refractivity 62.74 ChemAxon polarizability 24.7 ChemAxon rotatable_bond_count 2 ChemAxon acceptor_count 2 ChemAxon donor_count 2 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 1248892 Specdb::MsMs 1248893 Specdb::MsMs 1248894 Specdb::MsMs 1364203 Specdb::MsMs 1364204 Specdb::MsMs 1364205 Specdb::MsMs 3606823 Specdb::MsMs 3606824 Specdb::MsMs 3606825 Specdb::MsMs 3606826 Specdb::MsMs 3606827 Specdb::MsMs 3606828 Common grape Type 1 specific Vitis vinifera 29760