기본 정보
- 표준 SMILES
CCCCCCCCCCCCCCCC[N+](C)(C)C.[Br-]- InChIKey
CXRFDZFCGOPDTD-UHFFFAOYSA-M- 분자식
- C19H42N.Br
- 평균 분자량
- 364.4 g/mol
개요
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.
이름 및 식별자
- 우선 이름
- Hexadecyltrimethylammonium Bromide
- IUPAC
- hexadecyl(trimethyl)azanium bromide
- 현지명
- 헥사데실트리메틸암모늄 브롬
- 영어명
- Hexadecyl trimethyl ammonium bromide
- 분자식
- C19H42BrN
- 분자량
- 364.45
이름 및 동의어
57-09-0Cetrimonium bromideCetyltrimethylammonium bromideHexadecyltrimethylammonium bromideBromatCETABCentimideCtmabAcetoquat CTABCee deeCetyl trimethyl ammonium bromideTrimethylcetylammonium bromide
이름 더 보기
헥사데실트리메틸암모늄브롬헥사데실트리메틸암모늄브롬세트리모늄브로마이드CTABHTABCTABRCTMBcetarol
Bromuro de cetrimonioN-Cetyltrimethylammonium bromideBromure de cetrimoniumCetrimonii bromidumTrimethylhexadecylammonium bromideCetrimonio bromuroN-HEXADECYLTRIMETHYLAMMONIUM BROMIDEPalmityltrimethyl ammonium bromide
데이터베이스 식별자
- CAS
57-09-0、8044-71-1- PubChem CID
- 5974
- DTXSID
DTXSID5037028- ChEMBL
CHEMBL307346- ChEBI
CHEBI:3567- UNII
- L64N7M9BWR
- EC Number
- 200-311-3
물성
구조 계산 물성
- 극성 표면적
- 0 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 1
- 회전 가능 결합 수
- 15
- 무거운 원자 수
- 21
- 형식 전하
- 0
- 복잡도
- 181
실험 및 물리화학적 성질
Chemical ClassesNitrogen Compounds -> Quaternary Amines
Cosmetics
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
Dry Powder
White powder; [MSDSonline]
Collision Cross Section197.7 Ų [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]
물리화학적 성질
- 녹는점
- 248 · 248-251 °C(lit.)
- 밀도
- 1.1107 · 1.1107 (rough estimate)
- 굴절률
- 1.526 · 1.5260 (estimate)
- 인화점
- 244 °C · 244 °C
- 저장 조건
- 30 °C · Store below +30°C.
- 용해도
- 2 O: · H2O: 50 mg/mL
- 물리적 상태
- 가루
- 색상
- 하얀색
- 수소이온지수(pH)
- 5 · 5.0-7.0 (25℃, 0.1M in H2O)
- 냄새
- 냄새 없는
- 수용성
- 13 g/L · 13g/L(20℃)
- Merck
- 14 · 14,2025
- BRN
- 3598189 · 3598189
- 안정성
- 안정적인. 강한 산화제와 호환되지 않습니다. 습기로부터 보호하십시오.
- 화장품 원료 기능
- 항균 방부제대전방지제계면활성제 - 유화제항균
- InChI
- 1S/C19H42N.BrH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)4;/h5-19H2,1-4H3;1H/q+1;/p-1
- InChIKey
- LZZYPRNAOMGNLH-UHFFFAOYSA-M
- SMILES
- [Br-].CCCCCCCCCCCCCCCC[N+](C)(C)C
- EPA
- Cetyl trimethyl ammonium bromide (57-09-0)
화학적 성질
White powder. Soluble in water, alcohol, and chloroform.
안전 및 규제
GHS 분류
GHS Classification
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
유해성 정보
Regulatory Information
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
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
Acute Tox. 4 (97%)
Acute toxicity - category 4
Acute toxicity (Oral) - Category 4
안전 및 보호
Protective Action Criteria (PAC)
1.2 [mg/m3]
14 [mg/m3]
81 [mg/m3]
독성 정보
Adverse EffectsNeurotoxin - Other CNS neurotoxin
Toxicity Summary
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).
안전 데이터
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- BQ7875000
- ridadr
- UN 3077 9/PG 3
- 독성
- LD50 in mice, rats (mg/kg): 32.0, 44.0 i.v. (Isomaa, Bjondahl)
- HS 번호
- 29239000
- risk_code
- 22-37/38-41-50-50/53-36/37/38-48/22
- hazard_code
- Xn,N
- safety_code
- 26-39-61-37/39-60-36
- 포장분류
- III
- 위험 등급
- 9
- 기존화학 물질
- KE-34534
- F 고인화성물질
- 3
- Hazard Classifications
- Acute Tox. 4 OralAquatic Acute 1Aquatic Chronic 1Eye Dam. 1Skin Irrit. 2STOT RE 2 OralSTOT SE 3
- 스토리지 클래스
- 11 - Combustible Solids
- 함량 및 규제정보
- 물질구분: 유독물질; 혼합물(제품)함량정보: 수산화 세트리모늄[Cetrimonium hydroxide]과 세트리모늄 염류[Cetrimonium, salts] 및 이를 25% 이상 함유한 혼합물
- 유해화학물질 필터링
- 2000-1-509
화학 및 산업
약리 정보
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.
용도 및 제조
Uses
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
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
Printing Ink Manufacturing
1-Hexadecanaminium, N,N,N-trimethyl-, bromide (1:1): ACTIVE
응용 분야
용도antiinfectant
일반 설명Hexadecyltrimethylammonium bromide is a titrant for the potentiometric titration of perchlorate with ionselective electrodes.
상·하류 제품 정보
상류 원료
하류 제품
공급사50 곳
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추가 설명
정의ChEBI: The organic bromide salt that is the bromide salt of cetyltrimethylammonium; one of the components of the topical antiseptic cetrimide.
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