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Dodecyltrimethylammonium chloride structure
Dodecyltrimethylammonium chloride structure

Dodecyltrimethylammonium chloride

Iupac Name:dodecyl(trimethyl)azanium;chloride
CAS No.: 112-00-5
Molecular Weight:263.894
Modify Date.: 2022-11-29 09:04
Introduction: Dodecyltrimethylammonium chloride belongs to quaternary ammonium salts,it is useful as paint strippers, foaming stabilizers, and bactericidal lotions. View more+
1. Names and Identifiers
1.1 Name
Dodecyltrimethylammonium chloride
1.2 Synonyms

1-Dodecanaminium, N,N,N-trimethyl-, chloride (1:1) 1-Dodecanaminium,N,N,N-trimethyl-,chloride Dodecyl trimethyl ammonium chloride dodecyl(trimethyl)azanium,chloride Dodecyltrimethylammonium chloride (DTAC) DTAC EINECS 203-931-2 IPC-DTMA-CL LAURYLTRIMETHYLAMMONIUM CHLORIDE LTAC MFCD00041974 N,N,N-Trimethyl-1-dodecanaminium chloride N,N,N-Trimethyldodecan-1-aminium chloride N-DODECYLTRIMETHYLAMMONIUM CHLORIDE

1.3 CAS No.
112-00-5
1.4 CID
8152
1.5 EINECS(EC#)
203-927-0
1.6 Molecular Formula
C15H34ClN (isomer)
1.7 Inchi
InChI=1S/C15H34N.ClH/c1-5-6-7-8-9-10-11-12-13-14-15-16(2,3)4;/h5-15H2,1-4H3;1H/q+1;/p-1
1.8 InChkey
DDXLVDQZPFLQMZ-UHFFFAOYSA-M
1.9 Canonical Smiles
CCCCCCCCCCCC[N+](C)(C)C.[Cl-]
1.10 Isomers Smiles
CCCCCCCCCCCC[N+](C)(C)C.[Cl-]
2. Properties
2.1 Density
0.9265 (rough estimate)
2.1 Melting point
237℃
2.1 Boiling point
°Cat760mmHg
2.1 Refractive index
n20/D 1.426
2.1 Flash Point
°C
2.1 Precise Quality
263.23800
2.1 PSA
0.00000
2.1 logP
1.61750
2.1 Solubility
H2O: 50?mg/mL, clear, colorless
2.2 Appearance
Liquid
2.3 Storage
Hygroscopic. Store under Nitrogen. Ambient temperatures.
2.4 Chemical Properties
white solid
2.5 Color/Form
White to light yellow
2.6 Water Solubility
H2O: soluble
2.7 Stability
Stable. Incompatible with strong oxidizing agents. Protect from moisture.
2.8 StorageTemp
Keep in dark place,Sealed in dry,Room Temperature
3. Use and Manufacturing
3.1 Methods of Manufacturing
General procedure: First, 0.015 mol of dried tetraalkylammonium halide was dissolved in 25 mL of anhydrous methanol. Then, a stoichiometric amount of potassium hydroxide (0.84 g, 0.015 mol) dissolved in 25 mL of anhydrous methanol was added. The reaction was conducted for 30 min, and the precipitated inorganic by-product (potassium chloride or potassium bromide) was removed by filtration. Then, the filtrate containing tetraalkylammonium hydroxide was neutralized with 2-(2, 4-dichlorophenoxy)propionic acid (3.53 g, 0.015 mol). All neutralization reactions were conducted in a Mettler Toledo semi-automated reactor system EasyMax equipped with a glass electrode at 25 C. Next, the solvent was removed under reduced pressure and the residue was dissolved in 50 mL of acetonitrile. The insoluble impurities were filtered off, and after the evaporation of the acetonitrile under reduced pressure, the obtained products were dried under vacuum for 24 h at 60 C.General procedure: In 40 parts of toluene, Pigment additive 1 (A-1) 10.0 parts (0.376mol), Dimethyl formamide 0.14 parts (0.002mol) was added, The temperature was raised to 70 , Was added dropwise thionyl chloride 5.7 parts, After stirring for 1 hour at 70 , The remaining thionyl chloride and toluene was distilled off.Add this concentrate 150 parts of 5% aqueous sodium hydroxide, 1 hour .To the reaction mixture, While maintaining the pH to 10, Dodecyl trimethyl ammonium chloride 10.3 parts (0.039 mol) was added, The mixture was stirred for 1 hour at 50 .The precipitate was filtered, After washing with ion-exchanged water 100 parts, overnight, After drying at 70 , Was obtained 10.7 parts pale yellow solid is a pigment additive 48 (A-48).
3.2 Purification Methods
Dissolve the chloride in MeOH, treat with active charcoal, filter and dry it in vacuo [Waldenburg J Phys Chem 88 1655 1984], or recrystallise it several times from 10% EtOH in acetone. It has also been repeatedly crystallised from EtOH/ether or MeOH. [Cella et al. J Am Chem Soc 74 2062 1952, Beilstein 4 IV 79.] Dodecyltrimethylammonium chloride Preparation Products And Raw materials Raw materials
3.3 Usage
Dodecyltrimethylammonium chloride belongs to quaternary ammonium salts,it is useful as paint strippers, foaming stabilizers, and bactericidal lotions.
4. Safety and Handling
4.1 Symbol
GHS07;GHS09;
4.1 Hazard Codes
Xn
4.1 Signal Word
Warning
4.1 Risk Statements
R22;R36/37/38;R50/53
4.1 Safety Statements
S26;S37/39;S60;S61
4.1 Packing Group
III
4.1 Hazard Class
6.1(b)
4.1 Hazard Declaration
H302; H315; H319; H335; H400
4.1 RIDADR
UN 3077
4.1 Caution Statement
P261; P273; P305 + P351 + P338
4.1 WGK Germany
3
4.1 RTECS
JR2122500
4.1 Safety
Hazard Codes:Xi,N,Xn,F
Risk Statements:36/37/38-50-50/53-22-67-11
36/37/38:Irritating to eyes, respiratory system and skin
50:Very Toxic to aquatic organisms
50/53:Very Toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment
22:Harmful if swallowed
67:Vapors may cause drowsiness and dizziness
11:Highly Flammable
Safety Statements:26-61-60-37/39-36
26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice
61:Avoid release to the environment. Refer to special instructions safety data sheet
60:This material and/or its container must be disposed of as hazardous waste
37/39:Wear suitable protective clothing, gloves and eye/face protection
36:Wear suitable protective clothing
RIDADR:UN 3077 9/PG 3
WGK Germany:3
HazardClass:6.1(b)
PackingGroup:III
HS Code:29239000
4.2 Sensitive
Hygroscopic
4.3 Specification

The IUPAC name of?Lauryltrimethylammonium chloride is?dodecyl(trimethyl)azanium chloride. With the?CAS registry number 112-00-5,?it is also named as N,N,N-Trimethyl-1-dodecanaminium chloride.?The product's categories are?Alkylamine Salts & Quarternary Ammonium Salts (Surfactants); Ammonium Chlorides (Quaternary); Cationic Surfactants; Functional Materials; Quaternary Ammonium Compounds; Surfactants; Analytical Chemistry; HPLC Ion-Pair Reagents for Acidic Samples; Ion-Pair Reagents for HPLC; Water Ttreatment Chemicals; Ammonium Salts; Phase Transfer Catalysts.?It is light yellow liquid which is hygroscopic and?resistant to heat, light, strong acid and alkali. Additionally, this chemical should be sealed in the container and stored in the cool and dry place.

The other characteristics of this product can be summarized as:?(1)ACD/LogP: 0.67; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.67; (4)ACD/LogD (pH 7.4): 0.67; (5)ACD/BCF (pH 5.5): 1.91; (6)ACD/BCF (pH 7.4): 1.91; (7)ACD/KOC (pH 5.5): 55.39; (8)ACD/KOC (pH 7.4): 55.39; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 11; (12)Rotatable Bond Count: 11; (13)Exact Mass: 263.237978; (14)MonoIsotopic Mass: 263.237978; (15)Heavy Atom Count: 17; (16)Complexity: 135.

Preparation of Lauryltrimethylammonium chloride:?Adding 430kg?N,N-dimethyldodecylamine into the reactor,?and then adding a certain amount of isopropyl alcohol and water into the reactor. Using?alkali?as catalyst. After the?replacement of the air of pressure vessel, it gradually warming and?leading to 111kg?monochlorosilane at 0.2 ~ 0.3MPa to react 4h. After cooling to atmospheric pressure, we can get the products.

Uses of Lauryltrimethylammonium chloride: It can be used as catalysts, emulsifiers, fungicides, disinfectants, antistatic agents, cationicsurfactant and so on. And it can react with?N-chloro-toluene-4-sulfonamide; sodium salt?to get?C15H34N1+*C7H7ClNO2S1-. This reaction needs solvent?water at temperature of 5 °C. The reaction time is?5 hours. The yield is 86%.

When you are using this chemical, please be cautious about it as the following:
It is highly flammable, harmful if swallowed and irritating to eyes, respiratory system and skin.?Moreover, this chemical is very toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment.?In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.?If you want to contact this product, you must wear suitable protective clothing, gloves and eye/face protection.?This material and its container must be disposed of as hazardous waste.?

People can use the following data to convert to the molecule structure.
1. SMILES:[Cl-].C(CCCC[N+](C)(C)C)CCCCCCC
2.?InChI:InChI=1/C15H34N.ClH/c1-5-6-7-8-9-10-11-12-13-14-15-16(2,3)4;/h5-15H2,1-4H3;1H/q+1;/p-1

The following are the toxicity data which has been tested.

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LDLo oral 300mg/kg (300mg/kg) ? National Technical Information Service. Vol. OTS0543823,

4.4 Toxicity
LD50 orally in Rabbit: 200 - 1000 mg/kg
5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Skin corrosion, Category 1C

Serious eye damage, Category 1

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

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H302 Harmful if swallowed

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.

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

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

P273 Avoid release to the environment.

Response

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

P330 Rinse mouth.

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

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

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

9. Other Information
9.0 Storage Conditions
General procedure: First, 0.015 mol of dried tetraalkylammonium halide was dissolved in 25 mL of anhydrous methanol. Then, a stoichiometric amount of potassium hydroxide (0.84 g, 0.015 mol) dissolved in 25 mL of anhydrous methanol was added. The reaction was conducted for 30 min, and the precipitated inorganic by-product (potassium chloride or potassium bromide) was removed by filtration. Then, the filtrate containing tetraalkylammonium hydroxide was neutralized with 2-(2, 4-dichlorophenoxy)propionic acid (3.53 g, 0.015 mol). All neutralization reactions were conducted in a Mettler Toledo semi-automated reactor system EasyMax equipped with a glass electrode at 25 C. Next, the solvent was removed under reduced pressure and the residue was dissolved in 50 mL of acetonitrile. The insoluble impurities were filtered off, and after the evaporation of the acetonitrile under reduced pressure, the obtained products were dried under vacuum for 24 h at 60 C.General procedure: In 40 parts of toluene, Pigment additive 1 (A-1) 10.0 parts (0.376mol), Dimethyl formamide 0.14 parts (0.002mol) was added, The temperature was raised to 70 , Was added dropwise thionyl chloride 5.7 parts, After stirring for 1 hour at 70 , The remaining thionyl chloride and toluene was distilled off.Add this concentrate 150 parts of 5% aqueous sodium hydroxide, 1 hour .To the reaction mixture, While maintaining the pH to 10, Dodecyl trimethyl ammonium chloride 10.3 parts (0.039 mol) was added, The mixture was stirred for 1 hour at 50 .The precipitate was filtered, After washing with ion-exchanged water 100 parts, overnight, After drying at 70 , Was obtained 10.7 parts pale yellow solid is a pigment additive 48 (A-48).
9.1 Mesh
Agents that modify interfacial tension of water; usually substances that have one lipophilic and one hydrophilic group in the molecule; includes soaps, detergents, emulsifiers, dispersing and wetting agents, and several groups of antiseptics. (See all compounds classified as Surface-Active Agents.)|Purifying or cleansing agents, usually salts of long-chain aliphatic bases or acids, that exert cleansing (oil-dissolving) and antimicrobial effects through a surface action that depends on possessing both hydrophilic and hydrophobic properties. (See all compounds classified as Detergents.)
9.2 Mesh Entry Terms
1-dodecanaminium, N,N,N-trimethyl-, bromide
9.3 Production
500,000 - 1,000,000 lb
9.4 Manufacturing Info
All other chemical product and preparation manufacturing|1-Dodecanaminium, N,N,N-trimethyl-, chloride (1:1): ACTIVE
9.5 Use Classification
Cosmetics -> Antistatic; Emulsifying; Preservative
9.6 Usage
Dodecyltrimethylammonium Chloride is useful as a paint stripper, a foaming stabilizer, and a bactericidal lotion. It is used in coating, plastics, paints, rubber and ink production, as anti-static agent, catalyst.
9.7 BRN
3915951
9.8 Chemical Properties
white solid
9.9 Uses
Dodecyltrimethylammonium chloride belongs to quaternary ammonium salts,it is useful as paint strippers, foaming stabilizers, and bactericidal lotions.
9.10 General Description
Dodecyltrimethylammonium chloride is a cationic alkyltrimethylammonium chloride surfactant that can undergo micellization in aqueous solution. it is mainly used for the denaturation of proteins.
10. Computational chemical data
  • Molecular Weight: 263.894g/mol
  • Molecular Formula: C15H34ClN
  • Compound Is Canonicalized: True
  • XLogP3-AA: null
  • Exact Mass: 263.2379778
  • Monoisotopic Mass: 263.2379778
  • Complexity: 135
  • Rotatable Bond Count: 11
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 1
  • Topological Polar Surface Area: 0
  • Heavy Atom Count: 17
  • 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
  • CACTVS Substructure Key Fingerprint: AAADcfByAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHAAAAAAACADBAAQCAAMAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAIAgAAEAAAAAAAAAAEQgIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
11. Question & Answer
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13. Realated Product Infomation