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6004-24-6 molecular structure
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1-hexadecylpyridin-1-ium hydrate chloride

ChemBase ID: 130807
Molecular Formular: C21H40ClNO
Molecular Mass: 358.0014
Monoisotopic Mass: 357.27984259
SMILES and InChIs

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

Cite this record

CBID:130807 http://www.chembase.cn/molecule-130807.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

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

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.470928  LogD (pH = 7.4) 3.470928 
Log P 3.470928  Molar Refractivity 99.1421 cm3
Polarizability 39.16092 Å3 Polar Surface Area 3.88 Å2
Rotatable Bonds 15  Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
H2O: soluble0.5 M, clear, colorless to faintly yellow expand Show data source
Soluble in water, alcohol, chloroform expand Show data source
Melting Point
81-84 °C expand Show data source
83-86°C expand Show data source
RTECS
UU4900000 expand Show data source
UU5075000 expand Show data source
European Hazard Symbols
Nature polluting Nature polluting (N) expand Show data source
Highly toxic Highly toxic (T+) expand Show data source
UN Number
2811 expand Show data source
UN2811 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
2 expand Show data source
I expand Show data source
Risk Statements
25-26-36/37/38-50/53 expand Show data source
25-26-38 expand Show data source
Safety Statements
26-28-36/37-45-61 expand Show data source
26-28-36/37-61 expand Show data source
28-36/37-45 expand Show data source
4-9-20-26-28-36/37-45-57 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS06 expand Show data source
GHS09 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H300-H330-H315-H319-H335-H400-H410 expand Show data source
H301-H315-H318-H330-H335-H400 expand Show data source
GHS Precautionary statements
P260-P273-P280-P284-P301 + P310-P305 + P351 + P338 expand Show data source
P260-P301+P310-P304+P340-P305+P351+P338-P320-P330-P405-P501A expand Show data source
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 expand Show data source
RID/ADR
UN 2811 6.1/PG 2 expand Show data source
Purity
≥98.0% (AT) expand Show data source
95+% expand Show data source
98% expand Show data source
99.0-102.0% expand Show data source
Grade
Ph Eur expand Show data source
Suitability
meets USP testing specifications expand Show data source
Ignition Residue
≤0.1% expand Show data source
Description
cationic expand Show data source
Impurities
≤0.001% Phosphorus (P) expand Show data source
≤0.1% Insoluble matter expand Show data source
Cation Traces
Al: ≤0.0005% expand Show data source
Ca: ≤0.0005% expand Show data source
Cu: ≤0.0005% expand Show data source
Fe: ≤0.001% expand Show data source
K: ≤0.005% expand Show data source
Mg: ≤0.0005% expand Show data source
Na: ≤0.005% expand Show data source
Pb: ≤0.001% expand Show data source
Zn: ≤0.0005% expand Show data source
Antion Traces
sulfate (SO42-): ≤0.05% expand Show data source
Empirical Formula (Hill Notation)
C21H38ClN · H2O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - C5460 external link
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 external link
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 external link
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 external link
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 external link
Application
Cetylpyridinium chloride is used to study the mechanisms of bacterial and virus inactivation by cationic quaternary ammonium detergents.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • 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).
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PATENTS

PATENTS

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INTERNET

INTERNET

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