3,6-Di-tert-butyl-catechol

Base Information

• Chemical Name: 3,6-Di-tert-butyl-catechol
• CAS No.: 15512-06-8
• Molecular Formula: C14H22O2
• Molecular Weight: 222.327
• Hs Code.: 2907299090
• DSSTox Substance ID: DTXSID40395381
• Nikkaji Number: J711.808B
• Wikidata: Q82195449
• ChEMBL ID: CHEMBL1797942
• Mol file: 15512-06-8.mol

Synonyms:15512-06-8;3,6-di-tert-butyl-catechol;3,6-ditert-butylbenzene-1,2-diol;3,6-di-tert-butylbenzene-1,2-diol;1,2-Benzenediol, 3,6-bis(1,1-dimethylethyl)-;CBMicro_018990;3,6-di-tert-butylcatechol;3,6-di-t-butylpyrocatechol;Oprea1_048486;SCHEMBL47580;CHEMBL1797942;DTXSID40395381;WJSNKPPMBBTUKP-UHFFFAOYSA-N;CCG-5050;STK832460;AKOS005623099;BIM-0019126.P001;CS-0337073;3,6-DI-TERT-BUTYL-BENZENE-1,2-DIOL

Chemical Property of 3,6-Di-tert-butyl-catechol

Chemical Property:

• Melting Point: 83-84 °C(Solv: isooctane (540-84-1))
• Boiling Point: 151.5-154 °C(Press: 10 Torr)
• PKA: 10.99±0.15(Predicted)
• PSA: 40.46000
• Density: 1.012±0.06 g/cm3(Predicted)
• LogP: 3.69280
• XLogP3: 4.6
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 222.161979940
• Heavy Atom Count: 16
• Complexity: 208

Purity/Quality:

99% ^*data from raw suppliers

3,6-Di-tert-butylcatechol ^*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(=C(C=C1)C(C)(C)C)O)O
• Uses: 3,6-Di-tert-butylcatechol is an intermediate in the synthesis of 3,6-Di-tert-butyl-o-benzoquinone (D428030). 3,6-Di-tert-butyl-o-benzoquinone is a Ortho-Quinone derivative is know to possess a number of biological properties such as anti-tumoral, anti-microbacterial and anti-cardiovascular disease.

Technology Process of 3,6-Di-tert-butyl-catechol

There total 22 articles about 3,6-Di-tert-butyl-catechol 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: 96.0%

benzene-1,2-diol (120-80-9,19481-10-8,37349-32-9) + isobutene (115-11-7,15220-85-6) → 3,5-Di-tert-butylcatechol (1020-31-1,122983-47-5,881376-69-8) + 3,6-di-tert-butylbenzene-1,2-diol (15512-06-8)

Guidance literature:

With titanium catecholate; In xylene; at 120 - 130 ℃; for 6h;

Reference yield: 96.0%

3,5-di-tert-butyl-1,2-benzoquinone (34105-76-5) → 3,6-di-tert-butylbenzene-1,2-diol (15512-06-8)

Guidance literature:

With hydrogenchloride; In diethyl ether;

DOI:10.1007/BF00949485

Reference yield: 93.0%

3,5-di-tert-butyl-1,2-benzoquinone (34105-76-5) → 3,6-di-tert-butylbenzene-1,2-diol (15512-06-8)

Guidance literature:

3,5-di-tert-butyl-1,2-benzoquinone; With hydrazine hydrate; In methanol; Schlenk technique;

With water; In methanol; Schlenk technique;

DOI:10.1007/s11172-019-2570-8

upstream raw materials:

3,5-Di-tert-butylcatechol

3,5-di-tert-butyl-1,2-benzoquinone

3,6-di-tert-butyl-2-hydroxyphenoxyl

benzene-1,2-diol

Downstream raw materials:

1-bromo-4-tert-butylbenzene

bis(3,6-di-tert-butylphenylene-1,2-dihydroxy)-2-hydroxy-3,6-di-tert-butylphenoxyphosphorane

3,6-di-tert-butyl-2-hydroxyphenoxyl

4-tert-butyltoluene