4,6-Di-tert-butyl-2,3-oxepindione

Base Information

• Chemical Name: 4,6-Di-tert-butyl-2,3-oxepindione
• CAS No.: 101932-88-1
• Molecular Formula: C₁₄H₂₀O₃
• Molecular Weight: 236.311
• DSSTox Substance ID: DTXSID501268874
• Nikkaji Number: J1.158.715A
• Mol file: 101932-88-1.mol

Synonyms:DTXSID501268874;4,6-Di-tert-butyl-2,3-oxepindione;4,6-Bis(1,1-dimethylethyl)-2,3-oxepindione;101932-88-1

Chemical Property of 4,6-Di-tert-butyl-2,3-oxepindione

Chemical Property:

• XLogP3: 3.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 236.14124450
• Heavy Atom Count: 17
• Complexity: 412

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

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

Technology Process of 4,6-Di-tert-butyl-2,3-oxepindione

There total 3 articles about 4,6-Di-tert-butyl-2,3-oxepindione 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:

3,5-Di-tert-butylcatechol (1020-31-1,122983-47-5,881376-69-8) → 3,5-di-tert-butyl-muconic acid anhydride (24289-60-9) + 2,4-di-tert-butyl muconolactone (22802-86-4) + 3-tert-butylfuran-2,5-dione (18261-07-9) + 3-hydroxy-2,6-di-tert-butyl-1,4-benzoquinone (21243-82-3) + cis,cis-3,5-di-tert-butyl-2-hydroxy-muconic semialdehyde + 4,6-di-tert-butyl-1-oxacyclohepta-4,6-diene-2,3-dione (101932-88-1)

Guidance literature:

With oxygen; FeCl(DTBC)py2; In tetrahydrofuran; pyridine; at 25 ℃; for 24h; under 760 Torr; Product distribution; var. of catalyst, catechol, conc.;

DOI:10.1039/c39940001951

Reference yield:

3,5-Di-tert-butylcatechol (1020-31-1,122983-47-5,881376-69-8) → 3,5-di-tert-butyl-muconic acid anhydride (24289-60-9) + 3,5-di-tert-butyl-o-benzoquinone (3383-21-9) + 4,6-di-tert-butyl-1-oxacyclohepta-4,6-diene-2,3-dione (101932-88-1)

Guidance literature:

With oxygen; In tetrahydrofuran; water; at 25 ℃; for 68h; under 760.051 Torr;

DOI:10.1002/chem.200901392

Reference yield:

hexakis(3,5-di-tert-butylcatecholato)dimolybdenum(VI) + oxygen (80937-33-3) → 3,5-di-tert-butyl-o-benzoquinone (3383-21-9) + C56H80Mo2O10 + 4,6-di-tert-butyl-1-oxacyclohepta-4,6-diene-2,3-dione (101932-88-1)

Guidance literature:

In ⁽²⁾H₈-toluene; under 760.051 Torr; Schlenk technique;

DOI:10.1021/ic401736f

upstream raw materials:

3,5-Di-tert-butylcatechol

oxygen