6-Benzyl-6-methylcyclohexa-2,4-dien-1-one

Base Information

• Chemical Name: 6-Benzyl-6-methylcyclohexa-2,4-dien-1-one
• CAS No.: 31040-70-7
• Molecular Formula: C14H14O
• Molecular Weight: 198.265
• DSSTox Substance ID: DTXSID40561125
• Mol file: 31040-70-7.mol

Synonyms:6-Benzyl-6-methylcyclohexa-2,4-dien-1-one;31040-70-7;DTXSID40561125

Chemical Property of 6-Benzyl-6-methylcyclohexa-2,4-dien-1-one

Chemical Property:

• XLogP3: 3.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 198.104465066
• Heavy Atom Count: 15
• Complexity: 295

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1(C=CC=CC1=O)CC2=CC=CC=C2

Technology Process of 6-Benzyl-6-methylcyclohexa-2,4-dien-1-one

There total 2 articles about 6-Benzyl-6-methylcyclohexa-2,4-dien-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: 32.0%

benzyl bromide (100-39-0) + ortho-cresol (95-48-7,77504-84-8) → 2-benzyl-6-methylphenol (1208-45-3) + benzyl 2-methylphenyl ether (19578-70-2) + 2-methyl-4-benzylphenol (5415-04-3) + 6-benzyl-6-methylcyclohexa-2,4-dien-1-one (31040-70-7)

Guidance literature:

ortho-cresol; With lithium hydroxide; In water; for 0.25h; Cooling with ice;

benzyl bromide; In water; at 20 ℃; Cooling with ice;

DOI:10.1016/j.tet.2021.131935

Reference yield:

benzyl bromide (100-39-0) + sodium o-cresolate (4549-72-8) → 6-benzyl-6-methylcyclohexa-2,4-dien-1-one (31040-70-7)

Guidance literature:

With benzene;

DOI:10.1021/jo01095a003

Reference yield: 56.0%

6-benzyl-6-methylcyclohexa-2,4-dien-1-one (31040-70-7) + [(p-methylphenyl)sulfonylmethyl]isonitrile (38622-91-2,36635-61-7) → 2,5-Dihydro-5-methyl-5-(phenylmethyl)-4H-isoindol-4-on (124127-74-8)

Guidance literature:

With potassium tert-butylate; In tetrahydrofuran; Ambient temperature;

upstream raw materials:

benzyl bromide

sodium o-cresolate

ortho-cresol

Downstream raw materials:

2-benzyl-6-methylphenol

2,5-Dihydro-5-methyl-5-(phenylmethyl)-4H-isoindol-4-on