1.0 2016-06-03 12:14:30 UTC 2026-03-31 17:43:16 UTC 2-(benzylmethylamino)ethyl acetoacetate SmallMolecule 2-(benzylmethylamino)ethyl acetoacetate is an organic compound with the formula C14H19NO3 and an average molecular weight of 249.31 g/mol. 2-(benzylmethylamino)ethyl acetoacetate belongs to the phenethylamines, a subclass of benzene and substituted derivatives within the organic compounds. This substance has been found in or released from drinking water and water supply sources. The recorded route of exposure for this compound is oral. C14H19NO3 249.31 249.136493476 2-[(2-phenylethyl)amino]ethyl 3-oxobutanoate 2-[(2-phenylethyl)amino]ethyl 3-oxobutanoate 54527-65-0 CC(=O)CC(=O)OCCNCCC1=CC=CC=C1 InChI=1S/C14H19NO3/c1-12(16)11-14(17)18-10-9-15-8-7-13-5-3-2-4-6-13/h2-6,15H,7-11H2,1H3 PIJYKPHSPKGQGD-UHFFFAOYSA-N Organic compounds Benzenoids Benzene and substituted derivatives Phenethylamines Phenethylamines 1,3-dicarbonyl compounds Amino acids and derivatives Aralkylamines Beta-keto acids and derivatives Carboxylic acid esters Dialkylamines Fatty acid esters Hydrocarbon derivatives Ketones Monocarboxylic acids and derivatives Organic oxides Organopnictogen compounds 1,3-dicarbonyl compound Amine Amino acid or derivatives Aralkylamine Aromatic homomonocyclic compound Beta-keto acid Carbonyl group Carboxylic acid derivative Carboxylic acid ester Fatty acid ester Fatty acyl Hydrocarbon derivative Keto acid Ketone Monocarboxylic acid or derivatives Organic nitrogen compound Organic oxide Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Phenethylamine Secondary aliphatic amine Secondary amine Aromatic homomonocyclic compounds Detected and Not Quantified logp 1.09 ALOGPS logs -3.28 ALOGPS solubility 1.32e-01 g/l ALOGPS logp 1.56 ChemAxon pka_strongest_acidic 10.36 ChemAxon pka_strongest_basic 8.98 ChemAxon iupac 2-[(2-phenylethyl)amino]ethyl 3-oxobutanoate ChemAxon average_mass 249.31 ChemAxon mono_mass 249.136493476 ChemAxon smiles CC(=O)CC(=O)OCCNCCC1=CC=CC=C1 ChemAxon formula C14H19NO3 ChemAxon inchi InChI=1S/C14H19NO3/c1-12(16)11-14(17)18-10-9-15-8-7-13-5-3-2-4-6-13/h2-6,15H,7-11H2,1H3 ChemAxon inchikey PIJYKPHSPKGQGD-UHFFFAOYSA-N ChemAxon polar_surface_area 55.4 ChemAxon refractivity 69.4 ChemAxon polarizability 27.89 ChemAxon rotatable_bond_count 9 ChemAxon acceptor_count 3 ChemAxon donor_count 1 ChemAxon physiological_charge 1 ChemAxon formal_charge 0 ChemAxon #<HealthEffect::ActiveRecord_Associations_CollectionProxy:0x00007f7226683d60> 3016887 2284739