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5137-55-3

Basic Information
CAS No.: 5137-55-3
Name: Methyl trioctyl ammonium chloride
Article Data: 9
Molecular Structure:
Molecular Structure of 5137-55-3 (Methyl trioctyl ammonium chloride)
Formula: C25H54N.Cl
Molecular Weight: 404.163
Synonyms: 1-Octanaminium,N-methyl-N,N-dioctyl-, chloride (9CI);Ammonium, methyltrioctyl-, chloride(8CI);Methyltrioctylammonium chloride (7CI);Capriquat;Methyltricaprylammonium chloride;TOMAC;TOMAC 75;Tri-n-octylmethylammoniumchloride;Tricaprylmethylammonium chloride;Trioctylmethylammonium chloride;Trioctylmonomethylammonium chloride;
EINECS: 225-896-2
Density: 0.884 g/mL at 25 ºC
Melting Point: -20 °C
Boiling Point: 427.566 °C at 760 mmHg
Flash Point: 210.404 °C
Solubility: Partially insoluble
Appearance: viscous colourless to pale orange liquid
Hazard Symbols: HarmfulXn,DangerousN
Risk Codes: 22-38-41-50/53-36/37/38-20/21/22
Safety: 26-39-60-61-36
Transport Information: UN 2810 6.1/PG 3
PSA: 0.00000
LogP: 5.51850
Synthetic route
1116-76-3

Tri-n-octylamine

77-78-1

dimethyl sulfate

5137-55-3

Aliquat 336

Conditions
ConditionsYield
In toluene at 140℃; for 18h;99%
111-85-3

1-Chlorooctane

119409-25-5

tri-n-octylmethylammonium fluoride

A

463-11-6

1-Fluoro-octane

B

5137-55-3

Aliquat 336

Conditions
ConditionsYield
at 80℃; Rate constant; Kinetics; Thermodynamic data; activation energy;
1116-76-3

Tri-n-octylamine

74-87-3

methylene chloride

5137-55-3

Aliquat 336

Conditions
ConditionsYield
In acetonitrile at 50℃; for 24h;
5137-55-3

Aliquat 336

518-45-6

fluorescein free acid

C20H11O5(1-)*C25H54N(1+)

Conditions
ConditionsYield
With IRA-400(OH) resin In methanol at 20℃;100%
5137-55-3

Aliquat 336

518-45-6

fluorescein free acid

C20H10O5(2-)*2C25H54N(1+)

Conditions
ConditionsYield
With Amberlite IRA-400(OH) resin In methanol at 20℃;100%
5137-55-3

Aliquat 336

methyl tri-n-octyl ammonium hydrogen sulfate

Conditions
ConditionsYield
With sulfuric acid In toluene at 20℃; for 24h;99%
With sulfuric acid In water

C16H23O3(1-)

5137-55-3

Aliquat 336

tri-n-octylmethylammonium (2-sec-octylphenoxy) acetate

Conditions
ConditionsYield
With sodium hydroxide In methanol at 60℃; for 2h; Large scale;98.1%
55117-15-2

2-chloro-6 fluorobenzyl chloride

5137-55-3

Aliquat 336

443-72-1

N-methyladenine

70091-21-3

9-(2-chloro-6-fluorobenzyl)-6-methylaminopurine

Conditions
ConditionsYield
With sodium hydroxide In acetone98%
5137-55-3

Aliquat 336

147-93-3

Thiosalicylic acid

1027004-61-0

tricaprylmethylammonium thiosalicylate

Conditions
ConditionsYield
With sodium hydroxide at 60℃; for 4h;98%
With sodium hydroxide In water at 40℃; for 4h; Inert atmosphere;98%
121-34-6

3-methoxy-4-hydroxybenzoic acid

5137-55-3

Aliquat 336

1228997-37-2

tricaprylmethylammonium vanillate

Conditions
ConditionsYield
With sodium hydroxide In water; acetone at 40℃; for 24h; Inert atmosphere;98%
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Consensus Reports

Structure of Methyl trioctyl ammonium chloride(5137-55-3) is reported in EPA TSCA Inventory.

Specification

The IUPAC name of Methyl trioctyl ammonium chloride is methyl(trioctyl)azanium chloride. With the CAS registry number 5137-55-3, it is also named as Trioctylmethylammonium. The product's categories are Industrial / Fine Chemicals; Ammonium Chlorides (Quaternary); Quaternary Ammonium Compounds, and the other registry numbers are 13275-89-3; 134872-41-6; 3682-18-6; 41575-10-4; 76925-99-0. Besides, it is viscous colourless to pale orange liquid, which should be sealed in a dark, cool dry place. It is stable, but incompatible wth strong oxidizing agents. In addition, its molecular formula is C25H54N.Cl and molecular weight is 404.16.

The other characteristics of this product can be summarized as: (1)EINECS: 225-896-2; (2)H-Bond Donor: 0; (3)H-Bond Acceptor: 1; (4)Rotatable Bond Count: 21; (5)Exact Mass: 403.394478; (6)MonoIsotopic Mass: 403.394478; (7)Topological Polar Surface Area: 0; (8)Heavy Atom Count: 27; (9)Complexity: 220; (10)Density: 0.884 g/mL at 25 °C; (11)Melting point: -20 °C; (12)Flash point: 132 °C; (13)Boiling Point: 240 °C.

Uses of Methyl trioctyl ammonium chloride: it can be used to produce Methyl-trioctyl-ammonium; sulfate.



This reaction needs 49 percent H2SO4 and Toluene at temperature of 20 °C for 24 hours. The yield is 99 %.

When you are using this chemical, please be cautious about it as the following: it is harmful by inhalation, in contact with skin and if swallowed. It is also irritating to eyes, respiratory system and skin. Moreover, it is risk of serious damage to the eyes. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. And you should wear suitable protective clothing and eye/face protection. Additionally, it is very toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment. This material and its container must be disposed of as hazardous waste. Please avoid release to the environment. And you should refer to special instructions / safety data sheets.

People can use the following data to convert to the molecule structure.
(1)SMILES: [Cl-].C(CCCCCC[N+](CCCCCCCC)(CCCCCCCC)C)C
(2)InChI: InChI=1/C25H54N.ClH/c1-5-8-11-14-17-20-23-26(4,24-21-18-15-12-9-6-2)25-22-19-16-13-10-7-3;/h5-25H2,1-4H3;1H/q+1;/p-1
(3)InChIKey: XKBGEWXEAPTVCK-REWHXWOFAD

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
guinea pig LDLo intraperitoneal 10mg/kg (10mg/kg) BEHAVIORAL: MUSCLE WEAKNESS U.S. Army, Environmental Hygiene Agency Reports. Vol. 33-3-68/1971,
mouse LD50 intraperitoneal 3300ug/kg (3.3mg/kg) BEHAVIORAL: MUSCLE WEAKNESS U.S. Army, Environmental Hygiene Agency Reports. Vol. 33-3-68/1971,
mouse LD50 oral 280mg/kg (280mg/kg) BEHAVIORAL: MUSCLE WEAKNESS U.S. Army, Environmental Hygiene Agency Reports. Vol. 33-3-68/1971,
rabbit LDLo intraperitoneal 10mg/kg (10mg/kg)   U.S. Army, Environmental Hygiene Agency Reports. Vol. 33-3-68/1971,
rat LD50 intraperitoneal 6600ug/kg (6.6mg/kg) BEHAVIORAL: MUSCLE WEAKNESS U.S. Army, Environmental Hygiene Agency Reports. Vol. 33-3-68/1971,
rat LD50 oral 223mg/kg (223mg/kg) GASTROINTESTINAL: "HYPERMOTILITY, DIARRHEA"

LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION
U.S. Army, Environmental Hygiene Agency Reports. Vol. 33-3-68/1971,