1,2,4-Trimethylbenzene

Base Information

• Chemical Name: 1,2,4-Trimethylbenzene
• CAS No.: 95-63-6
• Deprecated CAS: 95-36-3
• Molecular Formula: C9H12
• Molecular Weight: 120.194
• Hs Code.: 2902.90
• European Community (EC) Number: 202-436-9
• ICSC Number: 1433
• NSC Number: 65600
• UN Number: 1993,2325
• UNII: 34X0W8052F
• DSSTox Substance ID: DTXSID6021402
• Nikkaji Number: J3.567J
• Wikipedia: 1,2,4-Trimethylbenzene
• Wikidata: Q376994
• Metabolomics Workbench ID: 42488
• ChEMBL ID: CHEMBL1797280
• Mol file: 95-63-6.mol

Synonyms:1,2,4-trimethylbenzene;pseudocumene

Chemical Property of 1,2,4-Trimethylbenzene

Chemical Property:

• Appearance/Colour: clear liquid
• Vapor Pressure: 4.5 mm Hg ( 37.7 °C)
• Melting Point: -44 °C
• Refractive Index: 1.5048
• Boiling Point: 170.8 °C at 760 mmHg
• PKA: >14 (Schwarzenbach et al., 1993)
• Flash Point: 48.9 °C
• PSA: 0.00000
• Density: 0.869 g/cm³
• LogP: 2.61180
• Storage Temp.: 2-8°C
• Solubility.: 0.057g/l
• Water Solubility.: Soluble in alcohol, benzene and ether. Slightly soluble in water
• XLogP3: 3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 0
• Exact Mass: 120.093900383
• Heavy Atom Count: 9
• Complexity: 86
• Transport DOT Label: Flammable Liquid

Purity/Quality:

99% ^*data from raw suppliers

1,2,4-Trimethylbenzene >98.0%(GC) ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn, N, F, T, Xi
• Hazard Codes: Xn,N,F,Xi,T
• Statements: 10-20-36/37/38-51/53-39/23/24/25-23/24/25-11-65
• Safety Statements: 26-61-45-36/37-16-7-62

MSDS Files:

SDS file from LookChem

Useful:

• Chemical Classes: Solvents -> Aromatic Solvents
• Canonical SMILES: CC1=CC(=C(C=C1)C)C
• Inhalation Risk: A harmful contamination of the air will be reached rather slowly on evaporation of this substance at 20 °C; on spraying or dispersing, however, much faster.
• Effects of Short Term Exposure: The substance is irritating to the eyes, skin and respiratory tract. If this liquid is swallowed, aspiration into the lungs may result in chemical pneumonitis. The substance may cause effects on the central nervous system.
• Effects of Long Term Exposure: The substance defats the skin, which may cause dryness or cracking. Repeated or prolonged inhalation may cause effects on the lungs. This may result in chronic bronchitis. The substance may have effects on the central nervous system and blood.
• Description: 1,2,4-Trimethylbenzene (mesitylene) is an aromatic hydrocarbon compound commonly present in commercial solvents encompassing their boiling range. Mesitylene are the most common isomer used in commercial applications. Aromatic hydrocarbons in hydrocarbon solvents are predominantly alkylated one ring structures as well as two aromatic ring structures which may also be alkylated.
• Physical properties: Colorless liquid with a slight aromatic odor. A detection odor threshold concentration of 12 mg/m3 (2.4 ppmv) was experimentally determined by Dravnieks (1974).
• Uses: 1,2,4-Trimethylbenzene is the unlabelled version of 1,2,4-Trimethyl 13C6-benzene (T796173), a labelled aromatic standard. Sterilizing catgut by heating one hour at 160°; solvent in manufacture of dyes, perfumes and resins. Solvent for liquid scintillation counting solutions.

Technology Process of 1,2,4-Trimethylbenzene

There total 186 articles about 1,2,4-Trimethylbenzene which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 36.9%

o-xylene (95-47-6) → 2-Ethyltoluene (611-14-3) + 1,2,4-Trimethylbenzene (95-63-6) + 1,2,3-trimethylbenzene (526-73-8) + 2-methyl-benzyl alcohol (89-95-2) + 1,2-bis(2-methylphenyl)ethane (952-80-7)

Guidance literature:

With peracetic acid; at 20 - 22 ℃; Product distribution; Irradiation; λ>2900 Angstroem;

DOI:10.1021/jo01293a004

Reference yield: 30.0%

m-xylene (108-38-3,104809-90-7) → 1-Methyl-3-ethylbenzene (620-14-4) + 1,2,4-Trimethylbenzene (95-63-6) + 1,2,3-trimethylbenzene (526-73-8) + 1,2-di-m-tolylethane (4662-96-8) + 3-methylbenzyl alcohol (587-03-1) + 1,3,5-trimethyl-benzene (108-67-8)

Guidance literature:

With peracetic acid; at 20 - 22 ℃; Product distribution; Irradiation; λ>2900 Angstroem;

DOI:10.1021/jo01293a004

Reference yield: 24.3%

o-xylene (95-47-6) → 3,4-Dimethylphenol (95-65-8) + 2-Ethyltoluene (611-14-3) + 1,2,4-Trimethylbenzene (95-63-6) + 2,3-Dimethylphenol (526-75-0) + 2-methyl-benzyl alcohol (89-95-2) + 1,2-bis(2-methylphenyl)ethane (952-80-7)

Guidance literature:

With peracetic acid; at 20 - 22 ℃; Product distribution; Irradiation; λ=2537 Angstroem;

DOI:10.1021/jo01293a004

upstream raw materials:

tetrachloromethane

formaldehyd

methylene chloride

o-xylene

Downstream raw materials:

1,2,4-Trimethyl-anthracen

2-(2,4,5-trimethyl-benzoyl)-benzoic acid

2,2,4,4',5,5'-hexamethyldiphenylmethane

2,4,5-trimethylbenzyl chloride

Refernces

• 1、 Han, Buxing,He, Mingyuan,Mei, Xuelei,Wu, Haihong,Wu, Wei,Xu, Caiyun,Zhai, Jianxin,Zhang, Kaili,Zhang, Zhanrong,Zheng, Bingxiao. "Highly effective and chemoselective hydrodeoxygenation of aromatic alcohols". . p. 1629 - 1635. Retrieved 2022/02/21.
• 2、 Fu, Zaihui,Li, Changzhi,Meng, Qingwei,Pan, Xiaoli,Xiao, Yuxue,Zhang, Chao. "Selective production of bio-based: Para -xylene over an FeOx -modified Pd/Al2O3catalyst". . p. 4341 - 4349. Retrieved 2020/07/14.