1.0 2010-04-08 22:09:39 UTC 2025-11-18 23:27:59 UTC FDB011468 Tanakine Alkaloid from the stems of Limonia acidissima (wood apple). Tanakine is found in beverages and fruits. 1-(1H-Indol-3-yl)-3-methyl-2,3-butanediol, 9CI C13H17NO2 219.2796 219.125928793 1-(1H-indol-3-yl)-3-methylbutane-2,3-diol 1-(1H-indol-3-yl)-3-methylbutane-2,3-diol 106449-15-4 CC(C)(O)C(O)CC1=CNC2=CC=CC=C12 InChI=1S/C13H17NO2/c1-13(2,16)12(15)7-9-8-14-11-6-4-3-5-10(9)11/h3-6,8,12,14-16H,7H2,1-2H3 JPRWHAIHJJJQTF-UHFFFAOYSA-N belongs to the class of organic compounds known as 3-alkylindoles. 3-alkylindoles are compounds containing an indole moiety that carries an alkyl chain at the 3-position. 3-alkylindoles Organic compounds Organoheterocyclic compounds Indoles and derivatives Indoles Aromatic heteropolycyclic compounds 1,2-diols Azacyclic compounds Benzenoids Heteroaromatic compounds Hydrocarbon derivatives Organonitrogen compounds Organopnictogen compounds Secondary alcohols Substituted pyrroles Tertiary alcohols 1,2-diol 3-alkylindole Alcohol Aromatic heteropolycyclic compound Azacycle Benzenoid Heteroaromatic compound Hydrocarbon derivative Organic nitrogen compound Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Pyrrole Secondary alcohol Substituted pyrrole Tertiary alcohol logp 1.92 ALOGPS logs -2.26 ALOGPS solubility 1.19e+00 g/l ALOGPS logp 1.66 ChemAxon pka_strongest_acidic 13.74 ChemAxon pka_strongest_basic -3.1 ChemAxon iupac 1-(1H-indol-3-yl)-3-methylbutane-2,3-diol ChemAxon average_mass 219.2796 ChemAxon mono_mass 219.125928793 ChemAxon smiles CC(C)(O)C(O)CC1=CNC2=CC=CC=C12 ChemAxon formula C13H17NO2 ChemAxon inchi InChI=1S/C13H17NO2/c1-13(2,16)12(15)7-9-8-14-11-6-4-3-5-10(9)11/h3-6,8,12,14-16H,7H2,1-2H3 ChemAxon inchikey JPRWHAIHJJJQTF-UHFFFAOYSA-N ChemAxon polar_surface_area 56.25 ChemAxon refractivity 63.73 ChemAxon polarizability 24.31 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 2 ChemAxon donor_count 3 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 20949 Specdb::CMs 43287 Specdb::CMs 149181 Specdb::MsMs 52599 Specdb::MsMs 52600 Specdb::MsMs 52601 Specdb::MsMs 163887 Specdb::MsMs 163888 Specdb::MsMs 163889 Specdb::MsMs 2294595 Specdb::MsMs 2294596 Specdb::MsMs 2294597 Specdb::MsMs 2641648 Specdb::MsMs 2641649 Specdb::MsMs 2641650 HMDB33430 #<Reference:0x000055ce3326b298> Beverages Unknown generic Fruits Unknown generic