1.0 2016-05-19 02:55:58 UTC 2026-08-23 06:26:10 UTC 2,2-Bis(hydroxymethyl)butyric acid SmallMolecule 2,2-Bis(hydroxymethyl)butyric acid belongs to the fatty acids and conjugates, a subclass of fatty acyls within the organic compounds. This compound has the chemical formula C6H12O4 and an average molecular weight of 148.16 g/mol. In industrial applications, 2,2-Bis(hydroxymethyl)butyric acid is utilized as a chemical reaction regulator and a hardener. It has been identified in one recorded source, specifically drinking water and water supply. The recorded exposure route for this substance is oral. 2,2-bis(hydroxymethyl)butanoic acid C6H12O4 148.158 148.073558866 2,2-bis(hydroxymethyl)butanoic acid 2,2-bis(hydroxymethyl)butanoic acid 10097-02-6 CCC(CO)(CO)C(O)=O InChI=1S/C6H12O4/c1-2-6(3-7,4-8)5(9)10/h7-8H,2-4H2,1H3,(H,9,10) JVYDLYGCSIHCMR-UHFFFAOYSA-N Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Hydroxy fatty acids Beta hydroxy acids and derivatives Branched fatty acids Carbonyl compounds Carboxylic acids Hydrocarbon derivatives Monocarboxylic acids and derivatives Organic oxides Primary alcohols Alcohol Aliphatic acyclic compound Beta-hydroxy acid Branched fatty acid Carbonyl group Carboxylic acid Carboxylic acid derivative Hydrocarbon derivative Hydroxy acid Hydroxy fatty acid Monocarboxylic acid or derivatives Organic oxide Organic oxygen compound Organooxygen compound Primary alcohol Aliphatic acyclic compounds Detected and Not Quantified logp -0.9 logp -0.80 ALOGPS logs 0.47 ALOGPS solubility 4.38e+02 g/l ALOGPS logp -0.54 ChemAxon pka_strongest_acidic 4.26 ChemAxon pka_strongest_basic -2.9 ChemAxon iupac 2,2-bis(hydroxymethyl)butanoic acid ChemAxon average_mass 148.158 ChemAxon mono_mass 148.073558866 ChemAxon smiles CCC(CO)(CO)C(O)=O ChemAxon formula C6H12O4 ChemAxon inchi InChI=1S/C6H12O4/c1-2-6(3-7,4-8)5(9)10/h7-8H,2-4H2,1H3,(H,9,10) ChemAxon inchikey JVYDLYGCSIHCMR-UHFFFAOYSA-N ChemAxon polar_surface_area 77.76 ChemAxon refractivity 34.5 ChemAxon polarizability 14.58 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 4 ChemAxon donor_count 3 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon #<HealthEffect::ActiveRecord_Associations_CollectionProxy:0x00007f72678fd988> 3301396 2549721