Benzethonium hydroxide

• CAS: 498-77-1
• Catalog Number: ACM498771
• Category: Other Products
• Molecular Weight: 429.64
• Molecular Formula: C27H43NO3
• Synonyms: Sanizol
• IUPAC Name: benzyl-dimethyl-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]azanium
• InChI: InChI=1S/C27H42NO2/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/q+1
• InChI Key: SIYLLGKDQZGJHK-UHFFFAOYSA-N
• Flash Point: 11ºC
• Complexity: 466
• EC Number: 684-540-8
• Exact Mass: 412.321554582
• Formal Charge: 1
• Hazard Statements: F,T
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Heavy Atom Count: 30
• Hydrogen Bond Acceptor Count: 2
• 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
• Monoisotopic Mass: 412.321554582
• Rotatable Bond Count: 12
• Safety Description: 7-16-26-36/37/39-45
• Storage Conditions: 2-8°C
• Topological Polar Surface Area: 18.5 Ų
• XLogP3-AA: 6.7