1.0 2016-06-03 12:14:22 UTC 2026-08-25 14:05:45 UTC 2,2,4(or 2,4,4)-trimethyladipic acid SmallMolecule 2,2,4(or 2,4,4)-trimethyladipic acid is an organic compound with the formula C9H16O4 and an average molecular weight of 188.22 g/mol. 2,2,4(or 2,4,4)-trimethyladipic acid belongs to the fatty acids and conjugates, a subclass of fatty acyls within the organic compounds. This compound is found in or released from drinking water and indoor air. Recorded exposure routes for this substance include oral and inhalation. C9H16O4 188.223 188.104858995 2,2,4-trimethylhexanedioic acid 2,2,4-trimethylhexanedioic acid 53445-37-7 CC(CC(O)=O)CC(C)(C)C(O)=O InChI=1S/C9H16O4/c1-6(4-7(10)11)5-9(2,3)8(12)13/h6H,4-5H2,1-3H3,(H,10,11)(H,12,13) DWFUTNJGNBYHNN-UHFFFAOYSA-N Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Medium-chain fatty acids Carbonyl compounds Carboxylic acids Dicarboxylic acids and derivatives Hydrocarbon derivatives Methyl-branched fatty acids Organic oxides Aliphatic acyclic compound Branched fatty acid Carbonyl group Carboxylic acid Carboxylic acid derivative Dicarboxylic acid or derivatives Hydrocarbon derivative Medium-chain fatty acid Methyl-branched fatty acid Organic oxide Organic oxygen compound Organooxygen compound Aliphatic acyclic compounds Detected and Not Quantified logp 1.3 logp 1.43 ALOGPS logs -1.57 ALOGPS solubility 5.12e+00 g/l ALOGPS logp 1.88 ChemAxon pka_strongest_acidic 4.19 ChemAxon iupac 2,2,4-trimethylhexanedioic acid ChemAxon average_mass 188.223 ChemAxon mono_mass 188.104858995 ChemAxon smiles CC(CC(O)=O)CC(C)(C)C(O)=O ChemAxon formula C9H16O4 ChemAxon inchi InChI=1S/C9H16O4/c1-6(4-7(10)11)5-9(2,3)8(12)13/h6H,4-5H2,1-3H3,(H,10,11)(H,12,13) ChemAxon inchikey DWFUTNJGNBYHNN-UHFFFAOYSA-N ChemAxon polar_surface_area 74.6 ChemAxon refractivity 46.36 ChemAxon polarizability 19.45 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 4 ChemAxon donor_count 2 ChemAxon physiological_charge -2 ChemAxon formal_charge 0 ChemAxon #<HealthEffect::ActiveRecord_Associations_CollectionProxy:0x00007f7227338218> 103783 93699