Benzethonium Chloride
[CAS# 5929-09-9]

Identification

• Name: Benzethonium Chloride
• Synonyms: Benzyl-Dimethyl-[2-[2-[4-(1,1,3,3-Tetramethylbutyl)Phenoxy]Ethoxy]Ethyl]Ammonium Chloride; Dimethyl-(Phenylmethyl)-[2-[2-[4-(2,4,4-Trimethylpentan-2-Yl)Phenoxy]Ethoxy]Ethyl]Azanium Chloride; 70585_Fluka
• Molecular Formula: C₂₇H₄₂ClNO₂
• Molecular Weight: 448.09
• CAS Registry Number: 5929-09-9
• SMILES: C1=C(C=CC(=C1)OCCOCC[N+](CC2=CC=CC=C2)(C)C)C(CC(C)(C)C)(C)C.[Cl-]
• 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
• InChIKey: UREZNYTWGJKWBI-UHFFFAOYSA-M

Properties

• Melting point: 163°C (Expl.)
• solubility: Soluble in water

Safety Data

• Safety Code: S26;S36/37/39;S45;S57
• Risk Code: R22;R34;R50/53
• Hazard Symbol: X;C;N
• Transport Information: UN1759
• Safety Description: Safety glasses, adequate ventilation.

References

• (1): Yulai HuCurrent address: Department of Chemistry, Northwest Normal University, Lanzhou 730070, China., Alex R. L. Cecil, Xavier Frank, Christophe Gleye, Bruno Figadère and Richard C. D. Brown. Natural cis-solamin is a mixture of two tetra-epimeric diastereoisomers: biosynthetic implications for Annonaceous acetogenins, Org. Biomol. Chem., 2006, 4, 1217.