セトリミド

Hexadecyltrimethylammonium Bromide

HCID 5974CAS 57-09-0
部分構造検索類似構造を探す

基本情報

標準SMILES
CCCCCCCCCCCCCCCC[N+](C)(C)C.[Br-]
InChIKey
CXRFDZFCGOPDTD-UHFFFAOYSA-M
分子式
C19H42N.Br
平均分子量
364.4 g/mol

概要

Cetyltrimethylammonium bromide is the organic bromide salt that is the bromide salt of cetyltrimethylammonium; one of the components of the topical antiseptic cetrimide. It has a role as a detergent and a surfactant. It is a quaternary ammonium salt and an organic bromide salt. It contains a cetyltrimethylammonium ion.

名称と識別子

優先名称
Hexadecyltrimethylammonium Bromide
IUPAC
hexadecyl(trimethyl)azanium bromide
現地名
セチルトリメチルアンモニウムブロミド
英語名
Hexadecyl trimethyl ammonium bromide
分子式
C19H42BrN
分子量
364.45

名称と別名

57-09-0Cetrimonium bromideCetyltrimethylammonium bromideHexadecyltrimethylammonium bromideBromatCETABCentimideCtmabAcetoquat CTABCee deeCetyl trimethyl ammonium bromideTrimethylcetylammonium bromide
名称をさらに表示
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ヘキサデシルトリメチルアミニウム·ブロミドリソラミンA(ヘキサデシルトリメチルアミニウム)·ブロミドヘキサデシル(トリメチル)アンモニウム=ブロミドセチルトリメチルアンモニウム·ブロミドN-セチル-N,N,N-トリメチルアミニウム·ブロミドシラソールODヘキサデシルトリメチルアンモニウム·ブロミドトリメチル(ヘキサデシル)アミニウム·ブロミドN,N,N-トリメチルヘキサデカン-1-アミニウム·ブロミドセチルトリメチルアミニウム·ブロミドトリメチルヘキサデシルアミニウム·ブロミドCTABHTABCTABRCTMBcetarol
Bromuro de cetrimonioN-Cetyltrimethylammonium bromideBromure de cetrimoniumCetrimonii bromidumTrimethylhexadecylammonium bromideCetrimonio bromuroN-HEXADECYLTRIMETHYLAMMONIUM BROMIDEPalmityltrimethyl ammonium bromide

データベース識別子

CAS
57-09-0、8044-71-1
PubChem CID
5974
DTXSID
DTXSID5037028
ChEMBL
CHEMBL307346
ChEBI
CHEBI:3567
UNII
L64N7M9BWR
EC Number
200-311-3

物性

構造計算による物性

極性表面積
0 Ų
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

実験および物理化学的性質

Chemical ClassesNitrogen Compounds -> Quaternary Amines
Cosmetics · 3 件

Cosmetics ingredient -> Conditioning/Emollient; Emulsifier; Fragrance; Preservative/Stabilizer

Cosmetic ingredients (Cetrimonium Bromide) -> CIR (Cosmetic Ingredient Review)

Preservative

Food Contact SubstancesFCS -> FDA Cumulative Estimated Daily Intake (CEDI)
Physical Description · 2 件

Dry Powder

White powder; [MSDSonline]

Collision Cross Section197.7 Ų [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]

物理化学的性質

融点
248 · 248-251 °C(lit.)
比重(密度)
1.1107 · 1.1107 (rough estimate)
屈折率
1.526 · 1.5260 (estimate)
闪点
244 °C · 244 °C
貯蔵温度
30 °C · Store below +30°C.
溶解性
2 O: · H2O: 50 mg/mL

化学的性質

化学的特性White powder. Soluble in water, alcohol, and chloroform.

安全と法規制

GHS分類

GHS Classification · 6 件

This chemical does not meet GHS hazard criteria for 0.6% (5 of 823) of reports.

Danger

H302 (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

危険有害性情報

Regulatory Information · 6 件

Chemical: 1-Hexadecanaminium, N,N,N-trimethyl-, bromide

Hazard Traits - Hazard Trait Undefined

Regulation (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/10369

Cetrimonium bromide: Does not have an individual approval but may be used under an appropriate group standard

Other Safety InformationIMAP assessments - Cationic surfactants: Human health tier II assessment
Hazards Summary · 1 件

Corrosive to skin and eyes; May 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 ingested; Affected patients may have methemoglobinemia and hemolysis and die within 1-3 hours; Elevated liver function tests were reported; Concentrated solutions can cause burns; No data on carcinogenicity or teratogenicity; [IPCS-PIMs]

Hazard Classes and Categories · 3 件

Acute Tox. 4 (97%)

Acute toxicity - category 4

Acute toxicity (Oral) - Category 4

安全と保護具

Protective Action Criteria (PAC) · 3 件

1.2 [mg/m3]

14 [mg/m3]

81 [mg/m3]

毒性情報

Adverse EffectsNeurotoxin - Other CNS neurotoxin
Toxicity Summary · 2 件

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 ClassificationNo indication of carcinogenicity to humans (not listed by IARC).

安全データ

F
3
wgk
3
tsca
TSCA listed
rtecs
BQ7875000
ridadr
UN 3077 9/PG 3
毒性
LD50 in mice, rats (mg/kg): 32.0, 44.0 i.v. (Isomaa, Bjondahl)

化学と産業

薬理情報

MeSH Pharmacological ClassificationSubstances used on humans and other animals that destroy harmful microorganisms or inhibit their activity. They are distinguished from DISINFECTANTS, which are used on inanimate objects.

用途と製造

Uses · 4 件

CIR ingredient: Cetrimonium Bromide

Quarternary ammonium compounds are used as algaecides/slimicides (swimming pools, industrial water reservoirs, and farm ponds), antiseptcis for cleaning wounds, antistatic agents for textiles, softeners for paper products, and pigment dispersers; [IPCS-PIMs]

Using Disinfectants or Biocides [Category: Clean]

Cetyl-Trimethyl-Ammonium, Cetrimonium, cetyl trimethylammonium, or hexadecyltrimethylammonium is a quaternary ammonium cation whose bromide and chloride salts are used as antiseptics.

U.S. Production2023: 4,409 lb
Industry UsesOther
Household Products · 2 件

Cosmetics product ingredient: Cetrimonium bromide

Information on 9 consumer products that contain Cetrimonium bromide in the following categories is provided:

Use ClassificationCosmetics -> Preservative
General Manufacturing Information · 2 件

Printing Ink Manufacturing

1-Hexadecanaminium, N,N,N-trimethyl-, bromide (1:1): ACTIVE

応用分野 · 3 件

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.

調製方法 · 1 件

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.]

上流・下流製品情報

サプライヤー50 社

国药集团化学试剂有限公司86-21-63210123 · [email protected]
北京华美互利生物化工010-56205725 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
衢州润东化工有限公司0570-8789886 18892685668 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

補足説明

定義本品は、次の化学式で表される4級アンモニウム塩である。

定義ChEBI: The organic bromide salt that is the bromide salt of cetyltrimethylammonium; one of the components of the topical antiseptic cetrimide.

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