Cetrimonium Bromide

Base Information

• Chemical Name: Cetrimonium Bromide
• CAS No.: 57-09-0
• Deprecated CAS: 104302-76-3,108779-80-2,12294-25-6,69217-35-2,79631-76-8,108779-80-2,12294-25-6,69217-35-2,79631-76-8
• Molecular Formula: C19H42BrN
• Molecular Weight: 476.914
• Hs Code.: 29239000
• European Community (EC) Number: 200-311-3
• NSC Number: 758401,32927
• UNII: L64N7M9BWR
• DSSTox Substance ID: DTXSID5037028
• Wikipedia: Cetrimonium_bromide
• Wikidata: Q416077
• NCI Thesaurus Code: C73149
• ChEMBL ID: CHEMBL307346
• Mol file: 57-09-0.mol

Synonyms:1-hexadecyltrimethylammonium chloride;Cetavlon;cetrimide;cetriminium;cetrimonium;cetrimonium bromide;cetrimonium chloride;cetrimonium hydroxide;cetrimonium iodide;Cetrimonium Methosulfate;cetrimonium methyl sulfate;cetrimonium monosulfate;cetyltrimethylammonium bromide;cetyltrimethylammonium chloride;CTAB;CTAOH;hexadecyl trimethyl ammonium bromide;hexadecyl(trimethyl)azanium;hexadecyltrimethylammonium bromide;hexadecyltrimethylammonium octylsulfonate;HTAB cpd;Octylsulfonate, Hexadecyltrimethylammonium

Chemical Property of Cetrimonium Bromide

Chemical Property:

• Appearance/Colour: white powder
• Melting Point: 248-251 °C(lit.)
• Refractive Index: 1.5260 (estimate)
• Flash Point: 244 °C
• PSA: 0.00000
• Density: 1.1107 (rough estimate)
• LogP: 3.17790
• Storage Temp.: Store at RT.
• Sensitive.: Hygroscopic
• Solubility.: H2O: 50 mg/mL
• Water Solubility.: 13 g/L (20 ºC)
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 15
• Exact Mass: 363.25006
• Heavy Atom Count: 21
• Complexity: 181

Purity/Quality:

98% ^*data from raw suppliers

Hexadecyltrimethylammonium Bromide ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn, N
• Hazard Codes: Xn,N
• Statements: 22-37/38-41-50-50/53-36/37/38-48/22
• Safety Statements: 26-39-61-37/39-60-36

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Chemical Classes: Nitrogen Compounds -> Quaternary Amines
• Canonical SMILES: CCCCCCCCCCCCCCCC[N+](C)(C)C.[Br-]
• Recent EU Clinical Trials: Evaluation du pouvoir bactériostatique de la préparation V0079CR CETAVLON sur la flore cutanée au niveau des mains. Etude preuve de concept.
• Uses: antiinfectant Hexadecyltrimethylammonium Bromide (CTAB) is a cationic surfactant used as a template in the synthesis of Mesoporous γ-Fe2O3. A cationic detergent used in the isolation of high molecular weight DNA. cetrimonium bromide is a quaternary ammonium salt that can prevent the proliferation of bacteria, fungi, and yeast in cosmetic preparation, while also act as an emulsifying agent.

Technology Process of Cetrimonium Bromide

There total 18 articles about Cetrimonium Bromide which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 86.0%

17-tetratriacontyne (114838-55-0) → 17-tetratriacontene (57-09-0)

Guidance literature:

With hydrogen; Pd-BaSO₄; In ethanol; hexane; at 25 ℃; for 5h; under 3102.9 Torr;

DOI:10.1021/ja00223a035

Reference yield:

4-(4-Dimethylamino-phenylazo)-benzenesulfonatehexadecyl-trimethyl-ammonium; (99023-50-4) → methyl orange (547-58-0) + cetyltrimethylammonim bromide (57-09-0)

Guidance literature:

With sodium bromide; at 19.9 ℃; Equilibrium constant; var. temps.;

DOI:10.1246/bcsj.66.2457

Reference yield:

hexadecanyl bromide (112-82-3) + trimethylamine (75-50-3) → cetyltrimethylammonim bromide (57-09-0)

Guidance literature:

With methanol;

DOI:10.1021/ja01155a027

upstream raw materials:

hexadecanyl bromide

trimethylamine

hexadecyltrimethylammonium cyanide

4-(4-Dimethylamino-phenylazo)-benzenesulfonatehexadecyl-trimethyl-ammonium;

Downstream raw materials:

1,1-bis(4-chlorophenyl)-2,2-dichloroethylene

methyl bromide

cetyltrimethylammonium hydroxide

1-[2-(2,4-difluorophenyl)-2,3-epoxypropyl]-1H-1,2,4-triazole methanesulfonate

Refernces

• 1、 Scheraga,Backus. "-". . p. 5108. Retrieved 1951.
• 2、 Bloomer, Brandon,Butcher, Trevor W.,Ciccia, Nicodemo R.,Conk, Richard J.,Hanna, Steven,Hartwig, John F.. "Contra-thermodynamic Olefin Isomerization by Chain-Walking Hydroboration and Dehydroboration". . p. 1005 - 1010. Retrieved 2022/02/10.
• 3、 Junggeburth, Sebastian C.,Schwinghammer, Katharina,Virdi, Kulpreet S.,Scheu, Christina,Lotsch, Bettina V.. "Towards mesostructured zinc imidazolate frameworks". body text. p. 2143 - 2152. Retrieved 2012/03/26.