3-(tert-Butyl)benzene-1,2-diol

Base Information

• Chemical Name: 3-(tert-Butyl)benzene-1,2-diol
• CAS No.: 4026-05-5
• Deprecated CAS: 1319-92-2,29863-27-2
• Molecular Formula: C10H14O2
• Molecular Weight: 166.22
• Hs Code.: 2907299090
• European Community (EC) Number: 223-695-4
• UNII: 47F26P1WUE
• Nikkaji Number: J141.449F
• Wikidata: Q27259050
• Mol file: 4026-05-5.mol

Synonyms:3-(tert-Butyl)benzene-1,2-diol;4026-05-5;3-tert-butylbenzene-1,2-diol;3-tert-butylcatechol;3-tert-Butylpyrocatechol;tert-Butylpyrocatechol;t-butylcatechol;MFCD00515124;t-butylpyrocatechol;tert-butyl catechol;tert.-butylcatechol;29863-27-2;SCHEMBL36109;47F26P1WUE;06J124VX0O;3-(tert-Butyl)-1,2-benzenediol;EINECS 223-695-4;PYROCATECHOL, 3-TERT-BUTYL-;CS-W006764;AS-58276;SY104770;1,2-Benzenediol, 3-(1,1-dimethylethyl)-;W17828;EN300-1599500;Q27259050

Chemical Property of 3-(tert-Butyl)benzene-1,2-diol

Chemical Property:

• Vapor Pressure: 0.00555mmHg at 25°C
• Melting Point: 55 °C
• Refractive Index: 1.545
• Boiling Point: 265.6 °C at 760 mmHg
• PKA: 9.92±0.10(Predicted)
• Flash Point: 122.5 °C
• PSA: 40.46000
• Density: 1.086 g/cm³
• LogP: 2.39530
• XLogP3: 2.9
• 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

3-(tert-Butyl)benzene-1,2-diol 97% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)(C)C1=C(C(=CC=C1)O)O

Technology Process of 3-(tert-Butyl)benzene-1,2-diol

There total 19 articles about 3-(tert-Butyl)benzene-1,2-diol 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: 82.0%

3-tert-Butyl-2-(methoxymethoxy)phenol (261903-05-3) → 3-tert-butylbenzene-1,2-diol (4026-05-5)

Guidance literature:

With hydrogenchloride; In methanol; at 20 ℃; for 1.5h;

DOI:10.1039/b004265j

Reference yield: 65.0%

2-tert-Butylphenol (88-18-6) → 3-tert-butylbenzene-1,2-diol (4026-05-5)

Guidance literature:

With 1-hydroxy-3H-benz[d][1,2]iodoxole-1,3-dione; In methanol; chloroform; at -25 ℃; for 1h;

DOI:10.1016/j.tetlet.2005.03.060

Reference yield: 60.0%

2,4,6-tri-tert-butylphenoxol (732-26-3) + catechol titanium salt (10473-52-6,13730-88-6) → 2,4-di-tert-Butylphenol (96-76-4) + 3-tert-butylbenzene-1,2-diol (4026-05-5) + 4-tert-Butylcatechol (98-29-3)

Guidance literature:

shearing stress;

DOI:10.1007/BF00957946

upstream raw materials:

benzene-1,2-diol

isobutene

2,4,6-tri-tert-butylphenoxol

catechol titanium salt

Downstream raw materials:

3-tert-butyl-5-triphenylmethylpyrocatechol

3,5-Di-tert-butylcatechol

benzene-1,2-diol

1,5-cis,cis-cyclooctadiene

Refernces

Enynones in organic synthesis. 6. Synthesis of spirocyclic methylenecyclopentenones and analogs of the methylenomycin class of antibiotics. Mechanism of phenol catalysis

10.1021/jo00097a035

The research investigates the synthesis of spirocyclic methylenecyclopentenones and related compounds, which are significant components of various antibiotics. The study explores the mechanism of phenol catalysis in the cyclization of enynones to methylenecyclopentenones, revealing that certain phenols, such as α-tocopherol (vitamin E) and tert-butylcatechol, significantly enhance the reaction rate and yield. The researchers propose a mechanism involving a thermal 1,2-prototropic shift to form dienols, followed by a symmetry-allowed electrocyclic ring closure catalyzed by phenols through single electron transfer. The study also includes the preparation of various enynones and methylenecyclopentenones using different synthetic methods and conditions, highlighting the role of specific chemicals like n-butyllithium, propyne, acetylene, and various ketones in the synthesis processes.

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