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N-Cetyl-N,N,N-trimethylammonium-bromid
CTAB · CETYLTRIMETHYLAMMONIUM BROMIDE · CETRIMONIUM BROMIDE · HEXADECYLTRIMETHYLAMMONIUM BROMIDE · CTMAB · HTAB · CTABR · CTMB
Identifikatoren & physikalische Daten
| CAS No. | 57-09-0 |
|---|---|
| Summenformel | C19H42N.Br |
| Durchschnittliche Molmasse | 364,4 g/mol |
| SMILES | CCCCCCCCCCCCCCCC[N+](C)(C)C.[Br-] |
| InChIKey | CXRFDZFCGOPDTD-UHFFFAOYSA-M |
| PubChem CID | 5974 |
| ChEMBL | CHEMBL307346 |
| ChEBI | CHEBI:3567 |
| EC No. | 200-311-3 |
| DTXSID | DTXSID5037028 |
| Lokaler Name | N-Cetyl-N,N,N-trimethylammonium-bromid |
Chemische & physikalische Eigenschaften
| Polarare Oberfläche (TPSA) | 0 |
|---|---|
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 1 |
| Frei drehbare Bindungen | 15 |
| Schwere Atome | 21 |
| Formalladung | 0 |
| Komplexität | 181 |
| Stoffklassen | Nitrogen Compounds -> Quaternary Amines |
| Kosmetika | Cosmetics ingredient -> Conditioning/EmollientEmulsifierFragrancePreservative/StabilizerCosmetic ingredients (Cetrimonium Bromide) -> CIR (Cosmetic Ingredient Review) |
| Food Contact Substances | FCS -> FDA Cumulative Estimated Daily Intake (CEDI) |
| Physical Description | Dry PowderWhite powder[MSDSonline] |
| Collision Cross Section | 197.7 Ų [M+H]+ [CCS Type: TWMethod: calibrated with polyalanine and drug standards] |
| Schmelzpunkt | 248-251 °C(lit.) |
| Dichte | 1.1107 (rough estimate) |
| Brechungsindex | 1.5260 (estimate) |
| Flammpunkt | 244 °C |
| Lagerbedingungen | Store below +30°C. |
| Löslichkeit | H2O: 50 mg/mL13 g/L (20 ºC) |
| Aggregatzustand | powder |
| Farbe | white |
| pH | 5.0-7.0 (25℃, 0.1M in H2O) |
| Geruch | Odorless |
| Merck | 14,2025 |
| BRN | 3598189 |
| Stabilität | Stable. Incompatible with strong oxidizing agents. Protect from moisture. |
| Kosmetik-Inhaltsstoffe Funktionen | PRESERVATIVEANTISTATICSURFACTANT - EMULSIFYINGANTIMICROBIAL |
| InChI | 1S/C19H42N.BrH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)4/h5-19H2,1-4H31H/q+1/p-1 |
| InChIKey | LZZYPRNAOMGNLH-UHFFFAOYSA-M |
| SMILES | [Br-].CCCCCCCCCCCCCCCC[N+](C)(C)C |
| CAS Datenbank | 57-09-0(CAS DataBase Reference) |
| EPA chemische Informationen | Cetyl trimethyl ammonium bromide (57-09-0) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 0.6% (5 of 823) of reports.DangerH302 (97%): Harmful if swallowed [Warning Acute toxicity, oral]P260, P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 823 reports by companies from 38 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.Not Classified |
|---|---|
| Regulatorische Informationen | Chemical: 1-Hexadecanaminium, N,N,N-trimethyl-, bromideHazard Traits - Hazard Trait UndefinedRegulation (EC) No 1935/2004 (amended)1-Hexadecanaminium, N,N,N-trimethyl-, bromide (1:1) is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 1-Hexadecanaminium, N,N,N-trimethyl-, bromide (1:1) are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)Status: Active Update: 30-09-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/10369Cetrimonium bromide: Does not have an individual approval but may be used under an appropriate group standard |
| Weitere Sicherheitsinformationen | IMAP assessments - Cationic surfactants: Human health tier II assessment |
| Gefahrenübersicht | Corrosive to skin and eyesMay cause skin sensitization[eChemPortal: ERMA] Allergic contact dermatitis is infrequently documented[Marks, p. 266] Quaternary ammonium compounds have curare-like properties when concentrated solutions are ingestedAffected patients may have methemoglobinemia and hemolysis and die within 1-3 hoursElevated liver function tests were reportedConcentrated solutions can cause burnsNo data on carcinogenicity or teratogenicity[IPCS-PIMs] |
| Hazard Classes and Categories | Acute Tox. 4 (97%)Acute toxicity - category 4Acute toxicity (Oral) - Category 4 |
| Protective Action Criteria (PAC) | 1.2 [mg/m3]14 [mg/m3]81 [mg/m3] |
| Unerwünschte Wirkungen | Neurotoxin - Other CNS neurotoxin |
| Toxizitätsübersicht | The CIR Expert Panel concluded the following ingredients are safe in the present practices of use and concentration described in the safety assessment when formulated to be non-irritating...Cetrimonium Bromide...Safe for use in cosmetics, with qualifications |
| Carcinogen Classification | No indication of carcinogenicity to humans (not listed by IARC). |
| F | 3 |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| UN-Transportnummer | UN 3077 9/PG 3 |
| Zollcode | 29239000 |
| RTECS-Nr. | BQ7875000 |
| R-Sätze (R) | 22-37/38-41-50-50/53-36/37/38-48/22 |
| Toxizität | LD50 in mice, rats (mg/kg): 32.0, 44.0 i.v. (Isomaa, Bjondahl) |
| Gefahrensymbole | Xn,N |
| Sicherheitshinweise (S) | 26-39-61-37/39-60-36 |
| Gefahrenklasse | 9Acute Tox. 4 OralAquatic Acute 1Aquatic Chronic 1Eye Dam. 1Skin Irrit. 2STOT RE 2 OralSTOT SE 3 |
| Verpackungsgruppe | III |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
antiinfectant