Hexadecyltrimethylammonium chloride

CAS

112-02-7

Catalog Number

ACM112027

Category

Cationic Surfactants

Molecular Weight

320.00

Molecular Formula

C19H42ClN

MSDS COA Spec Sheet

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Specification

Synonyms

Cetyltrimethylammonium chloride

IUPAC Name

hexadecyl(trimethyl)azanium;chloride

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

InChI Key

WOWHHFRSBJGXCM-UHFFFAOYSA-M

Melting Point

232-237 °C

Density

0.968 g/mL at 25 °C

Solubility

Water solubility: 440 mg/l at 30 deg C;

Appearance

White powder

Complexity

181

Covalently-Bonded Unit Count

Decomposition

When heated to decomposition it emits very toxic fumes of /hydrogen chloride and nitrogen oxides/.;

Defined Atom Stereocenter Count

EC Number

203-928-6

Exact Mass

319.3005780

Formal Charge

H-Bond Acceptor

Heavy Atom Count

Hydrogen Bond Acceptor Count

Hydrogen Bond Donor Count

Isomeric SMILES

CCCCCCCCCCCCCCCC[N+](C)(C)C.[Cl-]

MDL Number

MFCD00011773

Monoisotopic Mass

319.3005780

Octanol Water Partition Coefficient

log Kow= 3.23;

Other Experimental

CLEAR TO PALE YELLOW LIQUID; RUBBING ALCOHOL ODOR /CETYLTRIMETHYLAMMONIUM CHLORIDE SOLN/;

Physical Description

HEXADECYLTRIMETHYLAMMONIUM CHLORIDE is a colorless to pale yellow liquid with an odor of rubbing alcohol. Floats or sinks in water. (USCG, 1999);Liquid;

Physical State

Powder

Rotatable Bond Count

Topological Polar Surface Area

0 Å²

UNII

UC9PE95IBP

UN Number

3082

What is the chemical formula of Hexadecyltrimethylammonium chloride?

The chemical formula of Hexadecyltrimethylammonium chloride is C19H42N.Cl.

What is the molecular weight of Hexadecyltrimethylammonium chloride?

The molecular weight of Hexadecyltrimethylammonium chloride is 320.0 g/mol.

What is the structure of Hexadecyltrimethylammonium chloride?

The structure of Hexadecyltrimethylammonium chloride is not provided in the reference.

What are some synonyms for Hexadecyltrimethylammonium chloride?

Some synonyms for Hexadecyltrimethylammonium chloride are Cetyltrimethylammonium chloride, Cetrimonium chloride, N,N,N-trimethylhexadecan-1-aminium chloride, and more.

What is the role of Hexadecyltrimethylammonium chloride?

Hexadecyltrimethylammonium chloride is a surfactant and its salts and derivatives are primarily used as topical antiseptics.

What is the IUPAC name of Hexadecyltrimethylammonium chloride?

The IUPAC name of Hexadecyltrimethylammonium chloride is hexadecyl(trimethyl)azanium;chloride.

What is the InChI of Hexadecyltrimethylammonium chloride?

The InChI of Hexadecyltrimethylammonium chloride is 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.

What is the canonical SMILES of Hexadecyltrimethylammonium chloride?

The canonical SMILES of Hexadecyltrimethylammonium chloride is CCCCCCCCCCCCCCCC[N+](C)(C)C.[Cl-].

What is the CAS number of Hexadecyltrimethylammonium chloride?

The CAS number of Hexadecyltrimethylammonium chloride is 112-02-7.

What is the UNII of Hexadecyltrimethylammonium chloride?

The UNII of Hexadecyltrimethylammonium chloride is UC9PE95IBP.

Upstream Synthesis Route 1

74-87-3
112-69-6

112-02-7

Reference: [1] Journal of the American Chemical Society, 1947, vol. 69, p. 2096

Upstream Synthesis Route 2

4860-03-1
75-50-3

112-02-7

Reference: [1] Journal of Physical Chemistry, 1941, vol. 45, p. 954,958
[2] Chemische Berichte, 1940, vol. 73, p. 1007
[3] Journal of the American Chemical Society, 1980, vol. 102, # 11, p. 3900 - 3903