2.0 2015-09-08 17:48:21 -0600 2015-09-08 17:48:21 -0600 ECMDB24007 M2MDB006124 2-Hydroxybutyric acid 2-Hydroxybutyrate C4H8O3 104.1045 104.047344122 2-hydroxybutanoic acid α-hydroxybutyric acid CCC(O)C(O)=O InChI=1S/C4H8O3/c1-2-3(5)4(6)7/h3,5H,2H2,1H3,(H,6,7) AFENDNXGAFYKQO-UHFFFAOYSA-N logp -0.16 ALOGPS logs 0.67 ALOGPS solubility 4.84e+02 g/l ALOGPS logp 0.051 ChemAxon pka_strongest_acidic 3.99 ChemAxon pka_strongest_basic -3.8 ChemAxon iupac 2-hydroxybutanoic acid ChemAxon average_mass 104.1045 ChemAxon mono_mass 104.047344122 ChemAxon smiles CCC(O)C(O)=O ChemAxon formula C4H8O3 ChemAxon inchi InChI=1S/C4H8O3/c1-2-3(5)4(6)7/h3,5H,2H2,1H3,(H,6,7) ChemAxon inchikey AFENDNXGAFYKQO-UHFFFAOYSA-N ChemAxon polar_surface_area 57.53 ChemAxon refractivity 23.36 ChemAxon polarizability 9.98 ChemAxon rotatable_bond_count 2 ChemAxon acceptor_count 3 ChemAxon donor_count 2 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 278 Specdb::CMs 279 Specdb::CMs 919 Specdb::CMs 3385 Specdb::CMs 26964 Specdb::CMs 30572 Specdb::CMs 30898 Specdb::CMs 30946 Specdb::CMs 37239 Specdb::NmrOneD 1025 Specdb::NmrOneD 3229 Specdb::MsMs 10 Specdb::MsMs 11 Specdb::MsMs 12 Specdb::MsMs 2523 Specdb::MsMs 180072 Specdb::MsMs 180073 Specdb::MsMs 180074 Specdb::MsMs 182406 Specdb::MsMs 182407 Specdb::MsMs 182408 Specdb::MsMs 438648 Specdb::MsMs 440124 Specdb::NmrTwoD 918