2,4,5-Trimethylphenol

Base Information

• Chemical Name: 2,4,5-Trimethylphenol
• CAS No.: 496-78-6
• Molecular Formula: C9H12 O
• Molecular Weight: 136.194
• Hs Code.: 2907199090
• European Community (EC) Number: 207-832-5
• NSC Number: 38776
• UNII: 3PCA9E425C
• DSSTox Substance ID: DTXSID2060094
• Nikkaji Number: J6.099B
• Wikidata: Q27257859
• Mol file: 496-78-6.mol

Synonyms:2,4,5-TRIMETHYLPHENOL;496-78-6;Pseudocumenol;Phenol, 2,4,5-trimethyl-;5-Hydroxypseudocumene;1-Hydroxy-2,4,5-trimethylbenzene;EINECS 207-832-5;NSC 38776;BRN 2040904;UNII-3PCA9E425C;3PCA9E425C;NSC-38776;4-06-00-03247 (Beilstein Handbook Reference);SCHEMBL395019;DTXSID2060094;NSC38776;MFCD00020050;AKOS000275084;AS-76094;LS-105180;CS-0358957;FT-0691409;F87364;2,4,5-Trimethylphenol 100 microg/mL in Acetonitrile;Q27257859

Chemical Property of 2,4,5-Trimethylphenol

Chemical Property:

• Vapor Pressure: 0.0398mmHg at 25°C
• Melting Point: °C
• Boiling Point: 232°Cat760mmHg
• Flash Point: 102.3°C
• PSA: 20.23000
• Density: 0.996g/cm³
• LogP: 2.31740
• 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: 111

Purity/Quality:

99%, ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC(=C(C=C1C)O)C

Technology Process of 2,4,5-Trimethylphenol

There total 42 articles about 2,4,5-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: 100.0%

4,5-dimethyl-2-hydroxybenzyl alcohol (10496-92-1) → 2,4,5-trimethylphenol (496-78-6)

Guidance literature:

With 1% Pd/C; hydrogen; In methanol;

DOI:10.1055/s-0028-1087275

Reference yield: 99.0%

2,4,5-Trimethyl-3-methylsulfanyl-phenol (89711-25-1) → 2,4,5-trimethylphenol (496-78-6)

Guidance literature:

With nickel; In methanol; for 2h; Heating;

DOI:10.1021/jo00183a043

Reference yield: 75.0%

1-methoxy-2,4,5-trimethylbenzene (21573-38-6) → 2,4,5-trimethylphenol (496-78-6)

Guidance literature:

With water; hydrogen bromide; Aliquat 336; at 105 ℃; for 8h; Catalytic behavior;

DOI:10.1080/00397911.2013.772201

upstream raw materials:

methyl magnesium iodide

2,5-Dimethyl-1,4-benzoquinone

1-<(4-Hydroxy-3,6-dimethyl-phenyl)-methyl>-piperidin

4-formyl-2,5-dimethylphenol

Downstream raw materials:

2-(2,4,5-trimethyl-phenoxy)-ethanol

6-Benzolazo-5-oxy-1.2.4-trimethyl-benzol

(2-chloro-1,1,2-trifluoro-ethyl)-(2,4,5-trimethyl-phenyl)-ether

malonic acid bis-(2,4,5-trimethyl-phenyl ester)

Refernces

• 1、 Skobelev, Igor Y.,Evtushok, Vasiliy Yu.,Kholdeeva, Oxana A.,Maksimchuk, Nataliya V.,Maksimovskaya, Raisa I.,Ricart, Josep M.,Poblet, Josep M.,Carbó, Jorge J.. "Understanding the Regioselectivity of Aromatic Hydroxylation over Divanadium-Substituted γ-Keggin Polyoxotungstate". . p. 8514 - 8523. Retrieved 2017.
• 2、 Dennig, Alexander,Weingartner, Alexandra Maria,Kardashliev, Tsvetan,Müller, Christina Andrea,Tassano, Erika,Schürmann, Martin,Ruff, Anna Jo?lle,Schwaneberg, Ulrich. "An Enzymatic Route to α-Tocopherol Synthons: Aromatic Hydroxylation of Pseudocumene and Mesitylene with P450 BM3". . p. 17981 - 17991. Retrieved 2017/11/29.