2,4,6-Trimethylphenol

Base Information

• Chemical Name: 2,4,6-Trimethylphenol
• CAS No.: 527-60-6
• Molecular Formula: C9H12O
• Molecular Weight: 136.194
• Hs Code.: 29071990
• European Community (EC) Number: 208-419-2
• NSC Number: 68321,5353
• UNII: FPZ32614N6
• DSSTox Substance ID: DTXSID7022049
• Nikkaji Number: J6.671K
• Wikipedia: Mesitol
• Wikidata: Q15725609
• Metabolomics Workbench ID: 45592
• ChEMBL ID: CHEMBL108930
• Mol file: 527-60-6.mol

Synonyms:2,4,6-trimethylphenol

Chemical Property of 2,4,6-Trimethylphenol

Chemical Property:

• Appearance/Colour: beige crystalline needles
• Vapor Pressure: 0.0988mmHg at 25°C
• Melting Point: 70-72 °C(lit.)
• Refractive Index: 1.535
• Boiling Point: 215.8 °C at 760 mmHg
• PKA: pK1:10.88 (25°C)
• Flash Point: 96.7 °C
• PSA: 20.23000
• Density: 0.996 g/cm³
• LogP: 2.31740
• Storage Temp.: room temp
• Water Solubility.: 1.008g/L(25 oC)
• XLogP3: 2.7
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 136.088815002
• Heavy Atom Count: 10
• Complexity: 99.3

Purity/Quality:

99.9% ^*data from raw suppliers

2,4,6-Trimethylphenol ^*data from reagent suppliers

Safty Information:

• Pictogram(s): C
• Hazard Codes: C,N
• Statements: 34-51/53
• Safety Statements: 26-36/37/39-45-24/25-61

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Chemical Classes: Other Classes -> Phenols
• Canonical SMILES: CC1=CC(=C(C(=C1)C)O)C

Technology Process of 2,4,6-Trimethylphenol

There total 246 articles about 2,4,6-Trimethylphenol 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: 81.0%

C17H29NO2 (119090-36-7) → N,N-dibutylhydroxylamine (13393-61-8) + Mesitol (527-60-6)

Guidance literature:

With tri-n-butyl-tin hydride; In toluene; for 5h; Heating;

Reference yield: 18.2%

methanol (67-56-1) + ortho-cresol (95-48-7,77504-84-8) → 2.6-dimethylphenol (576-26-1,25134-01-4) + 2-methylmethoxybenzene (578-58-5) + Mesitol (527-60-6)

Guidance literature:

aluminum oxide; at 290 ℃; under 75.006 Torr; Product distribution;

Reference yield: 12.0%

3,5-dibromo-4-hydroxytoluene (2432-14-6) + methyllithium (917-54-4) → Mesitol (527-60-6) + 2-bromo-4,6-dimethylphenol (15191-36-3) + 2,2'-dihydroxy-3,3',5,5'-tetramethylbiphenyl (26567-10-2) + 2,4-Xylenol (105-67-9)

Guidance literature:

In diethyl ether; at 37 ℃; for 24h;

upstream raw materials:

methanol

p-toluidine hydrochloride

o-toluidine hydrochloride

2,4,6-trimethylaniline hydrochloric acid salt

Downstream raw materials:

2-mesityloxy-ethanol

4-(tert-butylperoxy)-2,4,6-trimethylcyclohexa-2,5-dienone

2,6-dimethyl-4-(2,2,2-trichloro-ethyl)-phenol

4,4’-(ethane-1,2-diyl)bis(2,6-dimethylphenol)

Refernces

• 1、 Mori, Tadashi,Saito, Hideaki,Inoue, Yoshihisa. "Complete memory of chirality upon photodecarboxylation of mesityl alkanoate to mesitylalkane: Theoretical and experimental evidence for cheletropic decarboxylation via a spiro-lactonic transition state". . p. 2302 - 2303. Retrieved 2003.
• 2、 Ogata, Yoshiro,Sawaki, Yasuhiko,Tomizawa, Kohtaro,Ohno, Takashi. "AROMATIC HYDROXYLATION WITH PEROXYMONOPHOSPHORIC ACID". . p. 1485 - 1486. Retrieved 1981.
• 3、 Deng, Jinfeng,Xiao, Jing,Wang, Xiaoyi,Luo, Huang,Jia, Zhicheng,Wang, Jie. "Iodine promoted reduction of aromatic carbonyl compounds with phosphonic acid to access hydrocarbons". . . Retrieved 2022/04/19.
• 4、 Gui, Wenying,Liu, Xiaofei,Wang, Zhenlu,Zhang, Chunlei,Zhang, Hongqiang,Zhang, Li,Zhu, Wanchun. "Application of two morphologies of Mn2O3for efficient catalyticortho-methylation of 4-chlorophenol". . p. 20836 - 20849. Retrieved 2021/07/01.