Benzethonium chloride

Catalog	DGS121540
CAS	121-54-0
Structure
Description	Benzethonium chloride, also known as hyamine is a synthetic quaternary ammonium salt. This compound is an Odorless White solid, soluble in water. It has surfactant, antiseptic, and anti-infective properties, and it is used as a topical antimicrobial agent in first aid antiseptics. It is also found in cosmetics and toiletries such as mouthwashes, anti-itch ointments, and antibacterial moist towelettes. Benzethonium chloride is also used in the food industry as a hard surface disinfectant.
Synonyms	Phemerol chloride; (Diisobutylphenoxyethoxyethyl)dimethylbenzylammonium chloride
IUPAC Name	benzyl-dimethyl-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]azanium;chloride
Molecular Weight	448.08
Molecular Formula	C27H42ClNO2
Canonical SMILES	CC(C)(C)CC(C)(C)C1=CC=C(C=C1)OCCOCC[N+](C)(C)CC2=CC=CC=C2.[Cl-]
InChI	InChI=1S/C27H42NO2.ClH/c1-26(2,3)22-27(4,5)24-13-15-25(16-14-24)30-20-19-29-18-17-28(6,7)21-23-11-9-8-10-12-23;/h8-16H,17-22H2,1-7H3;1H/q+1;/p-1
InChI Key	UREZNYTWGJKWBI-UHFFFAOYSA-M
Melting Point	158-164 Deg C
Purity	0.98
Density	0.998 g/mL at 20 °C
Solubility	Soluble in water
Appearance	White powder
Application	Recirculating water systems
Storage	Ambient
Complexity	466
EC Number	204-479-9
Exact Mass	447.2904073
Formal Charge	0
Heavy Atom Count	31
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	0
Isomeric SMILES	CC(C)(C)CC(C)(C)C1=CC=C(C=C1)OCCOCC[N+](C)(C)CC2=CC=CC=C2.[Cl-]
MDL Number	MFCD00011742
Monoisotopic Mass	447.2904073
pH	5.5-7.5
Rotatable Bond Count	12
Stability	Stability Stable, but hygroscopic. Incompatible with strong oxidizing agents, soap, anionic detergents, nitrates, acids. Light sensitive.
Storage Conditions	Keep container closed when not in use. Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances. Store protected from moisture.
Topological Polar Surface Area	18.5 Ų