4-tert-Butylcatechol

Base Information

• Chemical Name: 4-tert-Butylcatechol
• CAS No.: 98-29-3
• Deprecated CAS: 71210-63-4
• Molecular Formula: C10H14O2
• Molecular Weight: 166.22
• Hs Code.: 2907.29
• European Community (EC) Number: 202-653-9
• NSC Number: 5310
• UNII: 9A069144KR
• DSSTox Substance ID: DTXSID5024687
• Nikkaji Number: J21.591K
• Wikipedia: 4-tert-Butylcatechol
• Wikidata: Q840843
• Metabolomics Workbench ID: 127313
• ChEMBL ID: CHEMBL220845
• Mol file: 98-29-3.mol

Synonyms:4-tert-butyl catechol;4-tert-butylcatechol;4-tertiary butyl catechol;p-tert-butyl catechol;para-tert-butyl catechol

Chemical Property of 4-tert-Butylcatechol

Chemical Property:

• Appearance/Colour: white to cream flakes
• Vapor Pressure: 0.00155mmHg at 25°C
• Melting Point: 52-55 °C(lit.)
• Refractive Index: n20/D 1.508
• Boiling Point: 286.3 °C at 760 mmHg
• Flash Point: 135.5 °C
• PSA: 40.46000
• Density: 1.086 g/cm³
• LogP: 2.39530
• Water Solubility.: 0.2 g/100 mL (25℃)
• XLogP3: 2.7
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 166.099379685
• Heavy Atom Count: 12
• Complexity: 148

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s): C,N,T
• Hazard Codes: C:Corrosive
• Statements: R21:; R34:; R43:
• Safety Statements: S24:; S26:; S36/37/39:; S45:

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

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

Technology Process of 4-tert-Butylcatechol

There total 57 articles about 4-tert-Butylcatechol 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: 99.0%

para-tert-butylphenol (98-54-4) → 4-tert-Butylcatechol (98-29-3)

Guidance literature:

With Agaricus bisporus tyrosinase; oxygen; ascorbic acid; In water; acetonitrile; at 20 ℃; for 24h; pH=7; Na-phosphate buffer; Enzymatic reaction;

DOI:10.1016/j.bmc.2011.11.018

Reference yield: 94.0%

5-(tert-butyl)benzo[d][1,3]dioxole (7228-36-6) → 4-tert-Butylcatechol (98-29-3)

Guidance literature:

With 1,3-dimethyl-2-imidazolidinone; lithium diisopropyl amide; In tetrahydrofuran; n-heptane; ethylbenzene; at 185 ℃; for 12h; further reagent: NaN(SiMe₃)2;

DOI:10.1021/jo961191k

Reference yield: 93.0%

4-(tert-butyl)-1,2-dimethoxybenzene (41280-64-2) → 4-tert-Butylcatechol (98-29-3)

Guidance literature:

With 1,3-dimethyl-2-imidazolidinone; lithium diisopropyl amide; In tetrahydrofuran; n-heptane; ethylbenzene; at 185 ℃; for 12h;

DOI:10.1021/jo961191k

upstream raw materials:

2-bromo-4-tert-butylphenol

6,6-diacetoxy-4-tert-butyl-cyclohexa-2,4-dienone

benzene-1,2-diol

tert-butyl alcohol

Downstream raw materials:

2-(4-methyl-3-cyclohexenyl)pyridine

2-chloromethyl-1-methyl-1H-benzimidazole-5 ethyl acetate

3,4-dihydro-pyrido[1,2-a]pyrimidin-2-one

5-tert-butyl-2,2-diphenyl-benzo[1,3]dioxole

Refernces

• 1、 Zhang, Wenlin,Yue, Ying,Su, Weiyi,Du, Wei,Wang, Xiaowen,Zhu, Guanyu,Li, Chunli. "Metal chlorides or sulfuric acid in ionic liquid solvents convert catechol to p-tert-Butylcatechol". . p. 113 - 116. Retrieved 2015.
• 2、 Baschieri, Andrea,Amorati, Riccardo,Valgimigli, Luca,Sambri, Letizia. "1-Methyl-1,4-cyclohexadiene as a Traceless Reducing Agent for the Synthesis of Catechols and Hydroquinones". . p. 13655 - 13664. Retrieved 2019/10/28.
• 3、 Talipova,Kharrasov,Veklov,Badikova,Kutepov. "Catalytic conversion of 4-tert-butylphenol in hydrogen peroxide solutions in the presence of titanium oxide compounds and titanosilicates". . p. 395 - 402. Retrieved 2017/07/05.