1.0 2016-06-03 10:38:50 UTC 2026-08-18 20:20:00 UTC Ethyl 2-cyano-2-ethyl-3-methylhexanoate SmallMolecule Ethyl 2-cyano-2-ethyl-3-methylhexanoate is an organic compound with the formula C12H21NO2 and an average molecular weight of 211.31 g/mol. Ethyl 2-cyano-2-ethyl-3-methylhexanoate belongs to the fatty acid esters, a subclass of fatty acyls within the organic compounds. This substance is identified as being found in or released from one recorded source, which is drinking water and water supply. The recorded exposure route for this compound is oral. C12H21NO2 211.305 211.15722892 ethyl 2-cyano-2-ethyl-3-methylhexanoate ethyl 2-cyano-2-ethyl-3-methylhexanoate 100453-11-0 CCCC(C)C(CC)(C#N)C(=O)OCC InChI=1S/C12H21NO2/c1-5-8-10(4)12(6-2,9-13)11(14)15-7-3/h10H,5-8H2,1-4H3 FOGOQVLUCORCHH-UHFFFAOYSA-N Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acid esters Fatty acid esters Carbonyl compounds Carboxylic acid esters Hydrocarbon derivatives Monocarboxylic acids and derivatives Nitriles Organic oxides Organopnictogen compounds Aliphatic acyclic compound Carbonitrile Carbonyl group Carboxylic acid derivative Carboxylic acid ester Fatty acid ester Hydrocarbon derivative Monocarboxylic acid or derivatives Nitrile Organic nitrogen compound Organic oxide Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Aliphatic acyclic compounds Detected and Not Quantified logp 3.5 logp 3.14 ALOGPS logs -3.37 ALOGPS solubility 9.05e-02 g/l ALOGPS logp 3.39 ChemAxon pka_strongest_basic -7.3 ChemAxon iupac ethyl 2-cyano-2-ethyl-3-methylhexanoate ChemAxon average_mass 211.305 ChemAxon mono_mass 211.15722892 ChemAxon smiles CCCC(C)C(CC)(C#N)C(=O)OCC ChemAxon formula C12H21NO2 ChemAxon inchi InChI=1S/C12H21NO2/c1-5-8-10(4)12(6-2,9-13)11(14)15-7-3/h10H,5-8H2,1-4H3 ChemAxon inchikey FOGOQVLUCORCHH-UHFFFAOYSA-N ChemAxon polar_surface_area 50.09 ChemAxon refractivity 59.51 ChemAxon polarizability 24.51 ChemAxon rotatable_bond_count 7 ChemAxon acceptor_count 2 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon #<HealthEffect::ActiveRecord_Associations_CollectionProxy:0x00007f7281252308> 45489849 24590194