4,4'-(1,2-Ethanediylidene)-bis(2,6-dimethyl-2,5-cyclohexadien-1-one)

Base Information

• Chemical Name: 4,4'-(1,2-Ethanediylidene)-bis(2,6-dimethyl-2,5-cyclohexadien-1-one)
• CAS No.: 59869-79-3
• Molecular Formula: C18H18O2
• Molecular Weight: 266.34
• DSSTox Substance ID: DTXSID00457010
• Nikkaji Number: J1.439.456G
• Mol file: 59869-79-3.mol

Synonyms:59869-79-3;4,4'-(1,2-ETHANEDIYLIDENE)-BIS(2,6-DIMETHYL-2,5-CYCLOHEXADIEN-1-ONE);SCHEMBL361072;DTXSID00457010;4,4'-(1,2-Ethanediylidene)bis(2,6-dimethyl-2,5-cyclohexadiene-1-one)

Chemical Property of 4,4'-(1,2-Ethanediylidene)-bis(2,6-dimethyl-2,5-cyclohexadien-1-one)

Chemical Property:

• PSA: 34.14000
• LogP: 3.78980
• XLogP3: 3.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 266.130679813
• Heavy Atom Count: 20
• Complexity: 566

Purity/Quality:

97% ^*data from raw suppliers

4,4'-(1,2-ETHANEDIYLIDENE)-BIS-(2,6-DIMETHYL-2,5-CYCLOHEXADIEN-1-ONE) 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC(=CC=C2C=C(C(=O)C(=C2)C)C)C=C(C1=O)C

Technology Process of 4,4'-(1,2-Ethanediylidene)-bis(2,6-dimethyl-2,5-cyclohexadien-1-one)

There total 11 articles about 4,4'-(1,2-Ethanediylidene)-bis(2,6-dimethyl-2,5-cyclohexadien-1-one) 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: 90.0%

Mesitol (527-60-6) → 3,3',5,5'-tetramethylstilbene-4,4'-quinone (59869-79-3)

Guidance literature:

With Cu(N,N',N''-tribenzyl-1,4,7-triazacyclononane)Cl₂; oxygen; In tert-butyl alcohol; at -5 ℃;

DOI:10.1246/cl.2000.1318

Reference yield:

3,5-dimethyl-4-hydroxybenzyl bromide (45952-56-5) → 3,3',5,5'-tetramethylstilbene-4,4'-quinone (59869-79-3)

Guidance literature:

With diethyl ether; sodium hydrogencarbonate;

Reference yield:

4-(hydroxymethyl)-2,6-dimethylphenol (4397-14-2) → 3,3',5,5'-tetramethylstilbene-4,4'-quinone (59869-79-3)

Guidance literature:

Multi-step reaction with 2 steps

1: benzene / 50 °C / Einleiten von HBr

2: benzene; aqueous sodium acetate solution

With sodium acetate; benzene;

upstream raw materials:

Mesitol

3,5,3',5'-tetramethyl-stilbene-4,4'-diol

3,5-dimethyl-4-hydroxybenzyl bromide

2,4,6-trimethylaniline

Downstream raw materials:

3,5,3',5'-tetramethyl-stilbene-4,4'-diol

α,α'-dibromo-3,5,3',5'-tetramethyl-bibenzyl-4,4'-diol

4,4’-(ethane-1,2-diyl)bis(2,6-dimethylphenol)