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Home> Encyclopedia >   /  Catalysts  /  Surfactants  /  Pharmaceutical Intermediates  /  Organic Intermediate  /  Water Treatment Chemicals
N-Hexadecyltrimethylammonium chloride structure
N-Hexadecyltrimethylammonium chloride structure

N-Hexadecyltrimethylammonium chloride

Iupac Name:hexadecyl(trimethyl)azanium;chloride
CAS No.:112-02-7
Molecular Weight:319.99648
Introduction: Colorless to pale yellow liquid with an odor of rubbing alcohol. Floats or sinks in water. View more+
1. Names and Identifiers
1.1 Name
N-Hexadecyltrimethylammonium chloride
1.2 Synonyms

(1-Hexadecyl)trimethylammonium chloride 1631 1631(Cl) barquatct29 C16-alkyltrimethylammonium chloride Cetyltrimethylammonium Chloride EINECS 203-928-6 Hexadecyltrimethylammonium chloride Hexadecyltrimethylammonium chloride (CTAC) MFCD00011773 N,N,N-Trimethylhexadecan-1-aminium chloride

1.3 CAS No.
112-02-7
1.4 CID
8154
1.5 EINECS(EC#)
203-928-6
1.6 Molecular Formula
C19H42ClN (isomer)
1.7 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
1.8 InChkey
WOWHHFRSBJGXCM-UHFFFAOYSA-M
1.9 Canonical Smiles
CCCCCCCCCCCCCCCC[N+](C)(C)C.[Cl-]
1.10 Isomers Smiles
CCCCCCCCCCCCCCCC[N+](C)(C)C.[Cl-]
2. Properties
3.1 Density
0.9 at 77 °F (approx.) (USCG, 1999)
3.1 Melting point
232-234℃
3.1 Boiling point
100 C
3.1 Refractive index
n20/D 1.3778
3.1 Flash Point
°C
3.1 Precise Quality
319.30100
3.1 PSA
0.00000
3.1 logP
3.17790
3.1 Appearance
white crystalline powder
3.2 Autoignition Temperature
750 °F (USCG, 1999)
3.3 Chemical Properties
Liquid
3.4 Color/Form
White
3.5 Decomposition
When heated to decomposition it emits very toxic fumes of /hydrogen chloride and nitrogen oxides/.
3.6 PH
pH(50g/l, 25℃) : 6.0~8.5
3.7 Water Solubility
soluble
3.8 Stability
Stable at room temperature in closed containers under normal storage and handling conditions.
3.9 StorageTemp
Store in a tightly closed container. Keep under a nitrogen blanket. Store in a cool, dry, well-ventilated area away from incompatible substances. Store protected from moisture.
3. Use and Manufacturing
4.1 Definition
ChEBI: The organic chloride salt of cetyltrimethylammonium.
4.2 General Description
Colorless to pale yellow liquid with an odor of rubbing alcohol. Floats or sinks in water.
4.3 Purification Methods
Crystallise the chloride from acetone/ether mixture, EtOH/ether, or from MeOH. [Moss et al. J Am Chem Soc 109 4363 1987, Beilstein 4 IV 819.] N-Hexadecyltrimethylammonium chloride Preparation Products And Raw materials Preparation Products
4.4 Storage
Ambient temperatures.
4.5 Usage
Barquat(R) CT-29 is a quaternary ammonium based surfactant that finds uses in broad number of industrial cleaning products. Product Data Sheet
4. Safety and Handling
5.1 Symbol
GHS05, GHS09
5.1 Hazard Codes
Xn
5.1 Signal Word
Danger
5.1 Risk Statements
R22;R37/38;R41;R50/53
5.1 Safety Statements
S26;S37/39;S60;S61
5.1 Packing Group
I; II; III
5.1 Octanol/Water Partition Coefficient
log Kow= 3.23
5.2 Other Preventative Measures
SRP: The scientific literature for the use of contact lenses in industry is conflicting. The benefit or detrimental effects of wearing contact lenses depend not only upon the substance, but also on factors including the form of the substance, characteristics and duration of the exposure, the uses of other eye protection equipment, and the hygiene of the lenses. However, there may be individual substances whose irritating or corrosive properties are such that the wearing of contact lenses would be harmful to the eye. In those specific cases, contact lenses should not be worn. In any event, the usual eye protection equipment should be worn even when contact lenses are in place.
5.3 Hazard Class
8
5.3 Hazard Declaration
H315-H318-H400
5.3 DisposalMethods
SRP: At the time of review, criteria for land treatment or burial (sanitary landfill) disposal practices are subject to significant revision. Prior to implementing land disposal of waste residue (including waste sludge), consult with environmental regulatory agencies for guidance on acceptable disposal practices.
5.4 RIDADR
UN 3077
5.4 Fire Fighting Procedures
...DRY CHEM, /ALCOHOL/ FOAM, OR CARBON DIOXIDE. WATER MAY BE INEFFECTIVE ON FIRE. COOL EXPOSED CONTAINERS WITH WATER. /CETYLTRIMETHYLAMMONIUM CHLORIDE SOLN/
5.5 Caution Statement
P280-P305 + P351 + P338 + P310
5.5 Formulations/Preparations
25% SOLN IN WATER; 50% SOLN IN MIXT OF ISOPROPYL ALCOHOL AND WATER... /CETYLTRIMETHYLAMMONIUM CHLORIDE SOLN/
COMPD CONTAINING A QUATERNARY NH4+ SALT SUCH AS ARQUAD 16/50 AND GREATER THAN 10% OF AN AMPHIPHILIC COMPD SUCH AS CIRRASOL STERILIZE DISPERSIONS OF A SOLID, WATER INSOL FUNGICIDE SUCH AS CAPTAN AN CAPTAFOL IN A SOLN OF A FUNGICIDAL PYRIMIDINE SALT SUCH AS ETHIRIMOL @ A PH 1-1.5.
Available as a 25% or 50% soluble in water
5.6 WGK Germany
3
5.6 RTECS
ML9145000
5.6 Protective Equipment and Clothing
VAPOR IRRITATING TO EYES, NOSE AND THROAT.
VAPOR IRRITATING TO EYES, NOSE AND THROAT. HARMFUL IF INHALED. LIQUID IRRITATING TO SKIN AND EYES. HARMFUL IF SWALLOWED. /CETYLTRIMETHYLAMMONIUM CHLORIDE SOLN/
5.7 Skin, Eye, and Respiratory Irritations
VAPOR IRRITATING TO EYES, NOSE AND THROAT.
VAPOR IRRITATING TO EYES, NOSE AND THROAT. HARMFUL IF INHALED. LIQUID IRRITATING TO SKIN AND EYES. HARMFUL IF SWALLOWED. /CETYLTRIMETHYLAMMONIUM CHLORIDE SOLN/
5.8 Safety
Hazard Codes:Xi,N,Xn
Risk Statements:38-41-50-50/53-37/38-22-43-36/37/38
38:Irritating to the skin
41:Risk of serious damage to eyes
50:Very Toxic to aquatic organisms
50/53:Very Toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment
37/38:Irritating to eyes, respiratory system and skin
22:Harmful if swallowed
43:May cause sensitization by skin contact
36/37/38:Irritating to eyes, respiratory system and skin
Safety Statements:26-39-60-61-37/39-36
26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice
39:Wear eye/face protection
60:This material and/or its container must be disposed of as hazardous waste
61:Avoid release to the environment. Refer to special instructions safety data sheet
37/39:Wear suitable protective clothing, gloves and eye/face protection
36:Wear suitable protective clothing
RIDADR:UN 3082 9/PG 3
WGK Germany:3
HS Code:29239000
5.9 Specification

Liquid
usageEng:Barquat(R) CT-29 is a quaternary ammonium based surfactant that finds uses in broad number of industrial cleaning products. Product Data Sheet
Safety Statements:26-39-60-61-37/39-36
26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice
39:Wear eye/face protection
60:This material and/or its container must be disposed of as hazardous waste
61:Avoid release to the environment. Refer to special instructions safety data sheet
37/39:Wear suitable protective clothing, gloves and eye/face protection
36:Wear suitable protective clothing
5.10 Toxicity
Ingestion may produce toxic effects. Contact with eyes or skin may cause severe damage.
5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Acute toxicity - Dermal, Category 3

Skin corrosion, Category 1C

Serious eye damage, Category 1

Hazardous to the aquatic environment, short-term (Acute) - Category Acute 1

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 1

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H302 Harmful if swallowed

H311 Toxic in contact with skin

H314 Causes severe skin burns and eye damage

H410 Very toxic to aquatic life with long lasting effects

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P270 Do not eat, drink or smoke when using this product.

P280 Wear protective gloves/protective clothing/eye protection/face protection.

P260 Do not breathe dust/fume/gas/mist/vapours/spray.

P273 Avoid release to the environment.

Response

P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell.

P330 Rinse mouth.

P302+P352 IF ON SKIN: Wash with plenty of water/...

P312 Call a POISON CENTER/doctor/\u2026if you feel unwell.

P321 Specific treatment (see ... on this label).

P361+P364 Take off immediately all contaminated clothing and wash it before reuse.

P301+P330+P331 IF SWALLOWED: Rinse mouth. Do NOT induce vomiting.

P303+P361+P353 IF ON SKIN (or hair): Take off immediately all contaminated clothing. Rinse skin with water [or shower].

P363 Wash contaminated clothing before reuse.

P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing.

P310 Immediately call a POISON CENTER/doctor/\u2026

P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.

P391 Collect spillage.

Storage

P405 Store locked up.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

8. Precursor and Product
9. Other Information
9.0 Usage
(1-Hexadecyl)trimethylammonium chloride is used as a topical antiseptic and surfactant. It is used in hair care formulations, cream rinse ingredient, hair conditioners and shampoos as a conditioning agent.
10. Computational chemical data
  • Molecular Weight:319.99648g/mol
  • Molecular Formula:C19H42ClN
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:319.3005780
  • Monoisotopic Mass:319.3005780
  • Complexity:181
  • Rotatable Bond Count:15
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:1
  • Topological Polar Surface Area:0
  • Heavy Atom Count:21
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:2
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