1.0 2010-04-08 22:09:17 UTC 2025-11-18 23:22:00 UTC FDB010768 Methyl 3-(2,3-dihydroxy-3-methylbutyl)-4-hydroxybenzoate Constituent of the famine food Pandanus odoratissimus. C13H18O5 254.279 254.115423686 methyl 3-(2,3-dihydroxy-3-methylbutyl)-4-hydroxybenzoate methyl 3-(2,3-dihydroxy-3-methylbutyl)-4-hydroxybenzoate 117176-70-2 COC(=O)C1=CC(CC(O)C(C)(C)O)=C(O)C=C1 InChI=1S/C13H18O5/c1-13(2,17)11(15)7-9-6-8(12(16)18-3)4-5-10(9)14/h4-6,11,14-15,17H,7H2,1-3H3 ABFHVQPVDSMGNR-UHFFFAOYSA-N belongs to the class of organic compounds known as p-hydroxybenzoic acid alkyl esters. These are aromatic compounds containing a benzoic acid, which is esterified with an alkyl group and para-substituted with a hydroxyl group. p-Hydroxybenzoic acid alkyl esters Organic compounds Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Aromatic homomonocyclic compounds 1,2-diols 1-hydroxy-2-unsubstituted benzenoids Benzoyl derivatives Hydrocarbon derivatives Methyl esters Monocarboxylic acids and derivatives Organic oxides Secondary alcohols Tertiary alcohols 1,2-diol 1-hydroxy-2-unsubstituted benzenoid Alcohol Aromatic homomonocyclic compound Benzoyl Carboxylic acid derivative Carboxylic acid ester Hydrocarbon derivative Methyl ester Monocarboxylic acid or derivatives Organic oxide Organic oxygen compound Organooxygen compound P-hydroxybenzoic acid alkyl ester Phenol Secondary alcohol Tertiary alcohol logp 0.82 ALOGPS logs -2.18 ALOGPS solubility 1.67e+00 g/l ALOGPS melting_point Mp 143-144° logp 1.26 ChemAxon pka_strongest_acidic 8.65 ChemAxon pka_strongest_basic -3.1 ChemAxon iupac methyl 3-(2,3-dihydroxy-3-methylbutyl)-4-hydroxybenzoate ChemAxon average_mass 254.279 ChemAxon mono_mass 254.115423686 ChemAxon smiles COC(=O)C1=CC(CC(O)C(C)(C)O)=C(O)C=C1 ChemAxon formula C13H18O5 ChemAxon inchi InChI=1S/C13H18O5/c1-13(2,17)11(15)7-9-6-8(12(16)18-3)4-5-10(9)14/h4-6,11,14-15,17H,7H2,1-3H3 ChemAxon inchikey ABFHVQPVDSMGNR-UHFFFAOYSA-N ChemAxon polar_surface_area 86.99 ChemAxon refractivity 66.65 ChemAxon polarizability 26.62 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 4 ChemAxon donor_count 3 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 76977 Specdb::MsMs 76978 Specdb::MsMs 76979 Specdb::MsMs 136956 Specdb::MsMs 136957 Specdb::MsMs 136958 Specdb::MsMs 2737924 Specdb::MsMs 2737925 Specdb::MsMs 2737926 Specdb::MsMs 2970486 Specdb::MsMs 2970487 Specdb::MsMs 2970488 Specdb::CMs 11161 Specdb::CMs 42963 Specdb::CMs 169902 HMDB32796 #<Reference:0x000055ce31864a48>