2-tert-Butyl-4,6-dimethylphenol

Base Information

• Chemical Name: 2-tert-Butyl-4,6-dimethylphenol
• CAS No.: 1879-09-0
• Deprecated CAS: 72847-40-6
• Molecular Formula: C12H18O
• Molecular Weight: 178.274
• Hs Code.: 2907199090
• European Community (EC) Number: 217-533-1
• NSC Number: 8130
• UN Number: 2430
• UNII: 4HZG7U1P1S
• DSSTox Substance ID: DTXSID6041551
• Nikkaji Number: J150.062G
• Wikipedia: 2,4-Dimethyl-6-tert-butylphenol
• Wikidata: Q4272672
• ChEMBL ID: CHEMBL3561934
• Mol file: 1879-09-0.mol

Synonyms:topanol A

Chemical Property of 2-tert-Butyl-4,6-dimethylphenol

Chemical Property:

• Appearance/Colour: yellow liquid
• Vapor Pressure: 4.2Pa at 25℃
• Melting Point: 22 ºC
• Refractive Index: 1.5183
• Boiling Point: 249 ºC at 760 mmHg
• PKA: 12.00±0.23(Predicted)
• Flash Point: 111.7 ºC
• PSA: 20.23000
• Density: 0.952 g/cm³
• LogP: 3.30650
• Storage Temp.: Keep in dark place,Inert atmosphere,Room temperature
• Solubility.: Insoluble in water
• Water Solubility.: 120mg/L at 20℃
• XLogP3: 4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 178.135765193
• Heavy Atom Count: 13
• Complexity: 169
• Transport DOT Label: Corrosive

Purity/Quality:

99% ^*data from raw suppliers

6-tert-Butyl-2,4-xylenol ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xn
• Statements: 20/21/22-36/37/38
• Safety Statements: 26-36/37/39

MSDS Files:

SDS file from LookChem

Useful:

• Chemical Classes: Other Classes -> Phenols
• Canonical SMILES: CC1=CC(=C(C(=C1)C(C)(C)C)O)C
• Uses: 6-tert-Butyl-2,4-xylenol is an antioxidant found used in rocket and jet fuels.

Technology Process of 2-tert-Butyl-4,6-dimethylphenol

There total 21 articles about 2-tert-Butyl-4,6-dimethylphenol 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: 96.1%

2,4-Xylenol (105-67-9) + isobutene (115-11-7,15220-85-6) → 2,4-dimethyl-6-tert-butylphenol (1879-09-0)

Guidance literature:

2,4-Xylenol; With zinc; Heating; Large scale;

isobutene; at 70 ℃; Large scale;

Reference yield: 94.0%

methanol (67-56-1) + 2,2'-dihydroxy-5,5'-dimethyl-3,3'-di-tert-burtyl-1,1'-diphenylmethane (119-47-1) → 2,4-dimethyl-6-tert-butylphenol (1879-09-0)

Guidance literature:

With zinc(II) oxide; sodium hydroxide; at 250 ℃; for 8h;

DOI:10.1134/S1070363209060218

Reference yield: 84.0%

methanol (67-56-1) + 2-tert-Butyl-6-methylphenol (2219-82-1) → 2,4-dimethyl-6-tert-butylphenol (1879-09-0)

Guidance literature:

With zinc(II) oxide; sodium hydroxide; at 210 - 220 ℃; for 8h;

DOI:10.1134/S1070363209060218

upstream raw materials:

2,5-dimethyl-4-(1,1-dimethylethyl)-phenol

2,4-Xylenol

isobutene

tert-butyl alcohol

Downstream raw materials:

3-tert-butyl-4-hydroxy-5-methylbenzaldehyde

2-t-butyl-4-(ethoxymethyl)-2-methylphenol

2,4-Dimethyl-6-tert.-butylphenylcyanat

Iminokohlensaeure-bis-<2-tert.-butyl-4,6-dimethyl-phenyl-ester>

Refernces

• 1、 Hui, Zi,Jiang, Songwei,Qi, Xiang,Ye, Xiang-Yang,Xie, Tian. "Investigating the microwave-accelerated Claisen rearrangement of allyl aryl ethers: Scope of the catalysts, solvents, temperatures, and substrates". supporting information. . Retrieved 2020/05/18.
• 2、 Mai, Fuhang,Cui, Kai,Wen, Zhe,Wu, Kai,Yan, Fei,Chen, Mengmeng,Chen, Hong,Li, Yongdan. "Highly selective conversion of guaiacol to: Tert -butylphenols in supercritical ethanol over a H2WO4 catalyst". . p. 2764 - 2771. Retrieved 2019/02/01.