Ethanedione, bis[4-(1,1-dimethylethyl)phenyl]-

Base Information

• Chemical Name: Ethanedione, bis[4-(1,1-dimethylethyl)phenyl]-
• CAS No.: 76471-78-8
• Molecular Formula: C22H26O2
• Molecular Weight: 322.447
• DSSTox Substance ID: DTXSID80466685
• Nikkaji Number: J757.889J
• Wikidata: Q82293299
• Mol file: 76471-78-8.mol

Synonyms:Ethanedione, bis[4-(1,1-dimethylethyl)phenyl]-;76471-78-8;1,2-bis(4-tert-butylphenyl)ethane-1,2-dione;1,2-bis(4-(tert-butyl)phenyl)ethane-1,2-dione;SCHEMBL2853873;DTXSID80466685

Chemical Property of Ethanedione, bis[4-(1,1-dimethylethyl)phenyl]-

Chemical Property:

• XLogP3: 6.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 5
• Exact Mass: 322.193280068
• Heavy Atom Count: 24
• Complexity: 403

Purity/Quality:

97% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)(C)C1=CC=C(C=C1)C(=O)C(=O)C2=CC=C(C=C2)C(C)(C)C

Technology Process of Ethanedione, bis[4-(1,1-dimethylethyl)phenyl]-

There total 16 articles about Ethanedione, bis[4-(1,1-dimethylethyl)phenyl]- 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: 95.0%

bis(4-tert-butylphenyl)acetylene (61440-86-6) → 4,4'-di-tert-butylbenzil (76471-78-8)

Guidance literature:

With water; dibromoisocyanuric acid; In acetonitrile; at 75 ℃; for 16h; Temperature;

DOI:10.1002/adsc.201801535

Reference yield: 94.0%

1,2-bis((4-tert-butyl)phenyl)-2-hydroxyethanone (77387-64-5) → 4,4'-di-tert-butylbenzil (76471-78-8)

Guidance literature:

With oxygen; potassium carbonate; In water; at 100 ℃; for 0.833333h; chemoselective reaction; Air atmosphere;

DOI:10.1007/s10562-010-0540-8

Reference yield: 85.0%

1-bromo-4-tert-butylbenzene (3972-65-4) + 1,4-dimethyl-2,3-dioxopiperazine (59417-06-0) → 4,4'-di-tert-butylbenzil (76471-78-8)

Guidance literature:

1-bromo-4-tert-butylbenzene; With n-butyllithium; In tetrahydrofuran; at -95 ℃; for 1.25h; Inert atmosphere;

1,4-dimethyl-2,3-dioxopiperazine; In tetrahydrofuran; at -95 ℃; Inert atmosphere;

DOI:10.1002/anie.201407053

upstream raw materials:

methyl 4-tert-butylbenzoate

carbon monoxide

bis(4-tert-butylphenyl)iodonium bromide

4-(1,1-dimethylethyl)benzoic acid

Downstream raw materials:

5,6-bis(4-tert-butylphenyl)pyrazine-2,3-dicarbonitrile

2,3,4,5-tetrakis[4-(1,1-dimethylethyl)phenyl]-2,4-cyclopentadien-1-one

3,4-bis(4-(tert-butyl)phenyl)-2,5-diphenylcyclopenta-2,4-dien-1-one

3a,6a-bis-(4-tert-butyl-phenyl)-1,6-bis-(4-methoxy-benzyl)-tetrahydro-imidazo[4,5-d]imidazole-2,5-dione