hexadecyltrimethylazanium chloride

• ChemBase ID: 107593
• Molecular Formular: C19H42ClN
• Molecular Mass: 319.99648
• Monoisotopic Mass: 319.30057803
• SMILES: [Cl-].CCCCCCCCCCCCCCCC[N+](C)(C)C
• Canonical SMILES: CCCCCCCCCCCCCCCC[N+](C)(C)C.[Cl-]
• InChI: InChI=1S/C19H42N.ClH/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: WOWHHFRSBJGXCM-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: hexadecyltrimethylazanium chloride
• IUPAC Traditional name: cetyl-trimethyl-ammonium chloride
• Synonyms: Hexadecyltrimethylammonium chloride solution; Cetyltrimethylammonium chloride solution; Cetyltrimethylammonium chloride; Hexadecyltrimethylammonium chloride; (1-Hexadecyl)trimethylammonium chloride; CETYLTRIMETHYL AMMONIUM CHLORIDE, 50%; Cetrimonium chloride; Hexadecyltrimethylammonium chloride solution; 十六烷基三甲基氯化铵 溶液; 西曲氯铵 溶液; 鲸蜡烷三甲基氯化铵; 十六烷基三甲基氯化铵; (1-十六烷基)三甲基氯化铵; 十六烷基三甲基氯化铵 溶液

Database IDs

• CAS Number: 112-02-7
• EC Number: 203-928-6
• MDL Number: MFCD00011773
• Beilstein Number: 3657974
• PubChem SID: 162093738; 24874363; 24874355; 24857608
• PubChem CID: 8154
• CHEBI ID: 53581
• ATC CODE: R02AA17; D08AJ02
• Chemspider ID: 7862
• Unique Ingredient Identifier: UC9PE95IBP
• Wikipedia Title: Cetrimonium_chloride

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.6865559
• LogD (pH = 7.4): 2.6865559
• Log P: 2.6865559
• Molar Refractivity: 104.9873 cm^3
• Polarizability: 37.275402 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder
• Melting Point: 232-237 °C; 234°C
• Boiling Point: 192°C
• Density: 0.968; 0.968 g/mL at 25 °C
• Refractive Index: n20/D 1.375(lit.); n20/D 1.3778

Safety Information

• RTECS: ML9145000
• European Hazard Symbols: Corrosive (C); Flammable (F); Nature polluting (N); X; Irritant (Xi)
• UN Number: 3077; 3082; UN1759
• German water hazard class: 3
• Hazard Class: 8; 9
• Packing Group: 3; III
• Risk Statements: 22-34-50/53; 38-41-50; R:10
• Safety Statements: 26-36/37/39-45-57; 26-39-60-61; 26-39-61; S:9-16-29
• TSCA Listed: 是
• GHS Pictograms: GHS05; GHS06; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H314-H318-H400-H410; H315-H318-H400
• GHS Precautionary statements: P260-P301+P310-P303+P361+P353-P305+P351+P338-P405-P501A; P273-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves; Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3077 9/PG 3; UN 3082 9/PG 3

Product Information

• Purity: ≥98.0% (NT); 96%
• Concentration: ~25% in H2O; 25 wt. % in H2O
• Grade: purum
• Description: cationic
• Linear Formula: CH3(CH2)15N(Cl)(CH3)3

DETAILS

MP Biomedicals - 05204275

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 52366

Packaging
10, 50 g in glass bottle

Sigma Aldrich - 292737

Packaging
25, 500 mL in glass bottle

Sigma Aldrich - 52372

Other Notes
Preparation of the fairly stable permanganate salt which is a selective oxidizing agent1,2