1-hexadecylpyridin-1-ium hydrate chloride

• ChemBase ID: 130807
• Molecular Formular: C21H40ClNO
• Molecular Mass: 358.0014
• Monoisotopic Mass: 357.27984259
• SMILES: CCCCCCCCCCCCCCCC[n+]1ccccc1.O.[Cl-]
• Canonical SMILES: CCCCCCCCCCCCCCCC[n+]1ccccc1.O.[Cl-]
• InChI: InChI=1S/C21H38N.ClH.H2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-20-17-15-18-21-22;;/h15,17-18,20-21H,2-14,16,19H2,1H3;1H;1H2/q+1;;/p-1
• InChIKey: NFCRBQADEGXVDL-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-hexadecylpyridin-1-ium hydrate chloride
• IUPAC Traditional name: cetylpyridinium hydrate chloride
• Synonyms: Cetylpyridinium chloride monohydrate; Hexadecylpyridinium chloride monohydrate; (1-Hexadecyl)pyridinium chloride monohydrate; 1-Hexadecylpyridin-1-ium chloride hydrate; Cetylpyridinium chloride; Cetylpyridinii chloridum; 氯化十六烷基吡啶翁 一水合物; (1-十六烷基)氯化吡啶鎓,一水化合物; 氯化十六烷吡啶 一水合物; 氯化十六烷基吡啶翁 一水合物; 西吡氯铵; 鲸蜡基吡啶氯盐

Database IDs

• CAS Number: 6004-24-6
• EC Number: 204-593-9
• MDL Number: MFCD00149977
• Beilstein Number: 3578606
• Merck Index: 142032
• PubChem SID: 24892788; 24892270; 24874339; 162225085; 24893123
• PubChem CID: 22324

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.470928
• LogD (pH = 7.4): 3.470928
• Log P: 3.470928
• Molar Refractivity: 99.1421 cm^3
• Polarizability: 39.16092 Å^3
• Polar Surface Area: 3.88 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: H2O: soluble0.5 M, clear, colorless to faintly yellow; Soluble in water, alcohol, chloroform
• Melting Point: 81-84 °C; 83-86°C

Safety Information

• RTECS: UU4900000; UU5075000
• European Hazard Symbols: Nature polluting (N); Highly toxic (T+)
• UN Number: 2811; UN2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2; I
• Risk Statements: 25-26-36/37/38-50/53; 25-26-38
• Safety Statements: 26-28-36/37-45-61; 26-28-36/37-61; 28-36/37-45; 4-9-20-26-28-36/37-45-57
• TSCA Listed: 是
• GHS Pictograms: GHS05; GHS06; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H300-H330-H315-H319-H335-H400-H410; H301-H315-H318-H330-H335-H400
• GHS Precautionary statements: P260-P273-P280-P284-P301 + P310-P305 + P351 + P338; P260-P301+P310-P304+P340-P305+P351+P338-P320-P330-P405-P501A
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 2

Product Information

• Purity: ≥98.0% (AT); 95+%; 98%; 99.0-102.0%
• Grade: Ph Eur
• Suitability: meets USP testing specifications
• Ignition Residue: ≤0.1%
• Description: cationic
• Impurities: ≤0.001% Phosphorus (P); ≤0.1% Insoluble matter
• Cation Traces: Al: ≤0.0005%; Ca: ≤0.0005%; Cu: ≤0.0005%; Fe: ≤0.001%; K: ≤0.005%; Mg: ≤0.0005%; Na: ≤0.005%; Pb: ≤0.001%; Zn: ≤0.0005%
• Antion Traces: sulfate (SO42-): ≤0.05%
• Empirical Formula (Hill Notation): C21H38ClN · H2O

DETAILS

Sigma Aldrich - C5460

Application
Hexadecylpyridinium chloride is used as a component of cationic and mixed micelles and in nanoparticle and hydrogel compositions. Used for detergent-based extraction of membrane-associated enzymes such as alkaline phosphatase, and in extraction of chromium and palladium.

Sigma Aldrich - C9002

包装
1 kg in poly bottle
25, 100, 500 g in poly bottle
Application
Hexadecylpyridinium chloride is used as a component of cationic and mixed micelles and in nanoparticle and hydrogel compositions. Used for detergent-based extraction of membrane-associated enzymes such as alkaline phosphatase, and in extraction of chromium and palladium.

Sigma Aldrich - 52350

Application
Hexadecylpyridinium chloride is used as a component of cationic and mixed micelles and in nanoparticle and hydrogel compositions. Used for detergent-based extraction of membrane-associated enzymes such as alkaline phosphatase, and in extraction of chromium and palladium.

Sigma Aldrich - 52349

Application
Used as a component of cationic and mixed micelles and in nanoparticle and hydrogel compositions and for extraction of membrane-associated enzymes such as alkaline phosphatase. Also used for extraction of chromium and palladium.

Sigma Aldrich - C0732

Application
Cetylpyridinium chloride is used to study the mechanisms of bacterial and virus inactivation by cationic quaternary ammonium detergents.

REFERENCES

• Catalyst, used in combination with tungstophosphoric acid for the chemoselective oxidation of anilines to nitroso- or nitrobenzenes by hydrogen peroxide: J. Org. Chem., 58, 3633 (1993).