1.0 2010-04-08 22:14:21 UTC 2019-11-26 03:17:28 UTC FDB019429 xi-3-Methyl-3-buten-2-ol Constituent of orange, blackcurrant, grape and hops. xi-3-Methyl-3-buten-2-ol is found in cereals and cereal products, citrus, and fruits. C5H10O 86.1323 86.073164942 3-methylbut-3-en-2-ol 3-buten-2-ol, 3-methyl- CC(O)C(C)=C InChI=1S/C5H10O/c1-4(2)5(3)6/h5-6H,1H2,2-3H3 JEYLKNVLTAPJAF-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 acyclic compounds Hydrocarbon derivatives Aliphatic acyclic compound Hydrocarbon derivative Secondary alcohol logp 0.96 ALOGPS logs 0.13 ALOGPS solubility 1.17e+02 g/l ALOGPS logp 0.87 ChemAxon pka_strongest_acidic 17.45 ChemAxon pka_strongest_basic -1.7 ChemAxon iupac 3-methylbut-3-en-2-ol ChemAxon average_mass 86.1323 ChemAxon mono_mass 86.073164942 ChemAxon smiles CC(O)C(C)=C ChemAxon formula C5H10O ChemAxon inchi InChI=1S/C5H10O/c1-4(2)5(3)6/h5-6H,1H2,2-3H3 ChemAxon inchikey JEYLKNVLTAPJAF-UHFFFAOYSA-N ChemAxon polar_surface_area 20.23 ChemAxon refractivity 26.12 ChemAxon polarizability 10.16 ChemAxon rotatable_bond_count 1 ChemAxon acceptor_count 1 ChemAxon donor_count 1 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 20931 Specdb::CMs 46569 Specdb::CMs 131388 Specdb::CMs 139122 Specdb::MsIr 8299 Specdb::MsIr 8300 Specdb::MsMs 71109 Specdb::MsMs 71110 Specdb::MsMs 71111 Specdb::MsMs 129729 Specdb::MsMs 129730 Specdb::MsMs 129731 Specdb::MsMs 2815357 Specdb::MsMs 2815358 Specdb::MsMs 2815359 Specdb::MsMs 2893391 Specdb::MsMs 2893392 Specdb::MsMs 2893393 HMDB39779 #<Reference:0x000055ce334aec30> Breakfast cereal Type 2 specific Cereals and cereal products Unknown generic Citrus Unknown generic Fruits Unknown generic