(4,5-Dimethylcyclohexa-1,4-diene-1,2-diyl)bis(phenylmethanone)

Base Information

• Chemical Name: (4,5-Dimethylcyclohexa-1,4-diene-1,2-diyl)bis(phenylmethanone)
• CAS No.: 27720-54-3
• Molecular Formula: C22H20 O2
• Molecular Weight: 316.393
• NSC Number: 159504
• DSSTox Substance ID: DTXSID80303642
• Wikidata: Q82049024
• Mol file: 27720-54-3.mol

Synonyms:27720-54-3;(4,5-dimethylcyclohexa-1,4-diene-1,2-diyl)bis(phenylmethanone);Methanone, (4,5-dimethyl-1,4-cyclohexadiene-1,2-diyl)bis[phenyl- (9CI);NSC159504;starbld0027534;(2-benzoyl-4,5-dimethylcyclohexa-1,4-dien-1-yl)-phenylmethanone;DTXSID80303642;NSC-159504

Chemical Property of (4,5-Dimethylcyclohexa-1,4-diene-1,2-diyl)bis(phenylmethanone)

Chemical Property:

• Vapor Pressure: 1.5E-08mmHg at 25°C
• Boiling Point: 457.4°Cat760mmHg
• Flash Point: 170.3°C
• Density: 1.133g/cm³
• XLogP3: 4.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 316.146329876
• Heavy Atom Count: 24
• Complexity: 517

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C(CC(=C(C1)C(=O)C2=CC=CC=C2)C(=O)C3=CC=CC=C3)C

Technology Process of (4,5-Dimethylcyclohexa-1,4-diene-1,2-diyl)bis(phenylmethanone)

There total 2 articles about (4,5-Dimethylcyclohexa-1,4-diene-1,2-diyl)bis(phenylmethanone) 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:

2,3-dimethyl-buta-1,3-diene (513-81-5) + 1,4-diphenyl-but-2-yne-1,4-dione (1087-09-8) → 1,2-dibenzoyl-4,5-dimethyl-cyclohexa-1,4-diene (27720-54-3)

Guidance literature:

at 120 - 130 ℃;

Reference yield:

→ 1,2-dibenzoyl-4,5-dimethyl-cyclohexa-1,4-diene (27720-54-3)

Guidance literature:

Dibenzoylacetylen 1, 2,3-Dimethylbutadien;

DOI:10.1021/jo00807a007

Reference yield: 55.0%

1,2-dibenzoyl-4,5-dimethyl-cyclohexa-1,4-diene (27720-54-3) → 1,3-diphenyl-5,6-dimethyl-4,7-dihydroisobenzofuran (5452-32-4) + 1,3-diphenyl-5,6-dimethyl-4,5,6,7-tetrahydroisobenzofuran (76671-60-8)

Guidance literature:

With hydrogen; palladium on activated charcoal; In ethanol; for 15h; under 760 Torr; Ambient temperature; other solvent;

DOI:10.1016/S0040-4039(00)78754-5

upstream raw materials:

2,3-dimethyl-buta-1,3-diene

1,4-diphenyl-but-2-yne-1,4-dione

Downstream raw materials:

1,3-diphenyl-5,6-dimethyl-4,7-dihydroisobenzofuran

1,3-diphenyl-5,6-dimethyl-4,5,6,7-tetrahydroisobenzofuran