セチルトリメチルアンモニウムブロミド
ヘキサデシルトリメチルアンモニウムブロミド · 臭化セトリモニウム · トリメチルセチルアミニウム·ブロミド · 臭化セチルトリメチルアンモニウム · 臭化ヘキサデシルトリメチルアンモニウム · ヘキサデシルトリメチルアンモニウム=ブロミド · N,N,N-トリメチル-1-ヘキサデカンアミニウム·ブロミド · リッソラミンA
識別子と物理属性
| CAS No. | 57-09-0 |
|---|---|
| 分子式 | C19H42N.Br |
| 平均分子量 | 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 |
| 現地名 | セチルトリメチルアンモニウムブロミド |
化学・物理的性質
| 極性表面積 | 0 |
|---|---|
| 水素結合供与体数 | 0 |
| 水素結合受容体数 | 1 |
| 回転可能結合数 | 15 |
| 重原子数 | 21 |
| 形式電荷 | 0 |
| 複雑度 | 181 |
| 物質分類 | Nitrogen Compounds -> Quaternary Amines |
| 化粧品 | 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] |
| 融点 | 248-251 °C(lit.) |
| 密度 | 1.1107 (rough estimate) |
| 屈折率 | 1.5260 (estimate) |
| 引火点 | 244 °C |
| 貯蔵条件 | Store below +30°C. |
| 溶解度 | H2O: 50 mg/mL13g/L(20℃) |
| 外観・状態 | 粉 |
| 色 | 白い |
| pH | 5.0-7.0 (25℃, 0.1M in H2O) |
| 臭い | 無臭 |
| Merck | 14,2025 |
| BRN | 3598189 |
| 安定性 | 安定。強力な酸化剤とは相容れない。湿気から保護してください。 |
| 化粧品成分の機能 | 防腐剤帯電防止界面活性剤 - 乳化剤抗菌剤 |
| 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 データベース | 57-09-0(CAS DataBase Reference) |
| EPAの化学物質情報 | Cetyl trimethyl ammonium bromide (57-09-0) |
化学的特性
White powder. Soluble in water, alcohol, and chloroform.
安全性と法規制
| GHS 分類 | 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 |
|---|---|
| 規制情報 | 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 |
| その他の安全情報 | IMAP assessments - Cationic surfactants: Human health tier II assessment |
| 有害性の概要 | 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 |
用途
解説
セチルトリメチルアンモニウムブロミド，白色の結晶．分解点245 ℃．水，エタノールに可溶，有機溶媒に難溶．カチオン界面活性剤，相間移動触媒として，また，繊維の帯電防止・柔軟剤，酸性多糖や核酸の沈殿剤として用いられる．毒性がある．森北出版「化学辞典（第2版）
使用
antiinfectant
一般的な説明
Hexadecyltrimethylammonium bromide is a titrant for the potentiometric titration of perchlorate with ionselective electrodes.
製法・合成法
純化方法
Crystallise it from EtOH, EtOH/*benzene or from wet acetone after extracting twice with pet ether. Shake it with anhydrous diethyl ether, filter and dissolve it in a little hot MeOH. After cooling in the refrigerator, the precipitate is filtered off at room temperature and re-dissolved in MeOH. Anhydrous ether is added and, after warming to obtain a clear solution, it is cooled and the crystalline material is collected. [Dearden & Wooley J Phys Chem 91 2404 1987, Hakemi et al. J Am Chem Soc 91 120 1987, Beilstein 4 IV 819.]