1.0 2016-05-19 03:49:36 UTC 2026-04-17 16:58:56 UTC Denatonium benzoate SmallMolecule Denatonium benzoate is an organic compound with the chemical formula C28H34N2O3 and an average molecular weight of 446.59 g/mol. Denatonium benzoate belongs to the amino acids, peptides, and analogues, a subclass of carboxylic acids and derivatives within the organic compounds. In industrial applications, the compound serves several roles and uses, acting as a fragrance, deodorizer, viscosity modifier, and as a nutrient and flavouring. Denatonium benzoate is found in or released from 26 recorded sources across various sectors. Within the category of electrical and electronic equipment, it is associated with antennas, amplifiers, electric switches, electric hearing aids, and electrically stimulated smoking devices, among seven other items. It is also present in household cleaning and consumer products, including bleaching agents, ash trays, cigar cigarettes, non electric simulated smoking devices, other smoking requisites, and four additional products. Furthermore, the compound is found in building and construction materials such as floors, ceilings, and fencing. In the realm of food, food processing, and cookware, it is linked to the processing of meats and fermentation processes for beer. benzyl({[(2,6-dimethylphenyl)carbamoyl]methyl})diethylazanium benzoate C28H34N2O3 446.591 446.256942963 benzoic acid 2-(benzyldiethylazaniumyl)-N-(2,6-dimethylphenyl)ethanecarboximidate benzoic acid 2-(benzyldiethylammonio)-N-(2,6-dimethylphenyl)ethanecarboximidate 3734-33-6 OC(=O)C1=CC=CC=C1.CC[N+](CC)(CC([O-])=NC1=C(C)C=CC=C1C)CC1=CC=CC=C1 InChI=1S/C21H28N2O.C7H6O2/c1-5-23(6-2,15-19-13-8-7-9-14-19)16-20(24)22-21-17(3)11-10-12-18(21)4;8-7(9)6-4-2-1-3-5-6/h7-14H,5-6,15-16H2,1-4H3;1-5H,(H,8,9) VWTINHYPRWEBQY-UHFFFAOYSA-N Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Alpha amino acid amides Anilides Aralkylamines Benzoic acids Benzoyl derivatives Benzylamines Carbonyl compounds Carboxylic acids Hydrocarbon derivatives Monocarboxylic acids and derivatives N-arylamides Organic oxides Organic salts Organopnictogen compounds Phenylmethylamines Secondary carboxylic acid amides Tetraalkylammonium salts m-Xylenes Alpha-amino acid amide Amine Anilide Aralkylamine Aromatic homomonocyclic compound Benzenoid Benzoic acid Benzoic acid or derivatives Benzoyl Benzylamine Carbonyl group Carboxamide group Carboxylic acid Hydrocarbon derivative M-xylene Monocarboxylic acid or derivatives Monocyclic benzene moiety N-arylamide Organic nitrogen compound Organic oxide Organic oxygen compound Organic salt Organonitrogen compound Organooxygen compound Organopnictogen compound Phenylmethylamine Quaternary ammonium salt Secondary carboxylic acid amide Tetraalkylammonium salt Xylene Detected and Not Quantified logp 3.21 ALOGPS logs -7.54 ALOGPS solubility 1.09e-05 g/l ALOGPS logp 1.13 ChemAxon pka_strongest_acidic 4.84 ChemAxon pka_strongest_basic -0.64 ChemAxon iupac benzoic acid 2-(benzyldiethylazaniumyl)-N-(2,6-dimethylphenyl)ethanecarboximidate ChemAxon average_mass 446.591 ChemAxon mono_mass 446.256942963 ChemAxon smiles OC(=O)C1=CC=CC=C1.CC[N+](CC)(CC([O-])=NC1=C(C)C=CC=C1C)CC1=CC=CC=C1 ChemAxon formula C28H34N2O3 ChemAxon inchi InChI=1S/C21H28N2O.C7H6O2/c1-5-23(6-2,15-19-13-8-7-9-14-19)16-20(24)22-21-17(3)11-10-12-18(21)4;8-7(9)6-4-2-1-3-5-6/h7-14H,5-6,15-16H2,1-4H3;1-5H,(H,8,9) ChemAxon inchikey VWTINHYPRWEBQY-UHFFFAOYSA-N ChemAxon polar_surface_area 35.42 ChemAxon refractivity 125.76 ChemAxon polarizability 37.59 ChemAxon rotatable_bond_count 8 ChemAxon acceptor_count 2 ChemAxon donor_count 0 ChemAxon physiological_charge 1 ChemAxon formal_charge 0 ChemAxon #<HealthEffect::ActiveRecord_Associations_CollectionProxy:0x00007f727220d028> 19518