4-Methyl-1-(4-methylphenyl)pentan-1-one

Base Information

• Chemical Name: 4-Methyl-1-(4-methylphenyl)pentan-1-one
• CAS No.: 21847-98-3
• Molecular Formula: C13H18O
• Molecular Weight: 190.285
• DSSTox Substance ID: DTXSID50550308
• Wikidata: Q82429582
• Mol file: 21847-98-3.mol

Synonyms:4-Methyl-1-(4-methylphenyl)pentan-1-one;21847-98-3;SCHEMBL4938426;DTXSID50550308

Chemical Property of 4-Methyl-1-(4-methylphenyl)pentan-1-one

Chemical Property:

• XLogP3: 3.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 4
• Exact Mass: 190.135765193
• Heavy Atom Count: 14
• Complexity: 176

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 4-Methyl-1-(4-methylphenyl)pentan-1-one

There total 10 articles about 4-Methyl-1-(4-methylphenyl)pentan-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: 100.0%

4-methylvaleroyl chloride (38136-29-7) + toluene (108-88-3,15644-74-3,16713-13-6) → 4-methyl-1-(4'-methylphenyl)pentan-1-one (21847-98-3)

Guidance literature:

Reference yield: 79.0%

4'-methyl-3-chloropropiophenone (22422-21-5) + 4-isopropyl-2,6-dimethyl-1,4-dihydro-pyridine-3,5-dicarboxylic acid diethyl ester (1539-32-8) → 4-methyl-1-(4'-methylphenyl)pentan-1-one (21847-98-3)

Guidance literature:

With manganese; di-tert-butyl peroxide; α,α,α-trifluorotoluene; at 100 ℃; for 48h; Inert atmosphere;

DOI:10.1021/acs.joc.9b02323

Reference yield: 70.0%

1-(1-methoxy-4-methylpent-1-enyl)-4-methylbenzene → 4-methyl-1-(4'-methylphenyl)pentan-1-one (21847-98-3)

Guidance literature:

With trifluoroacetic acid; In dichloromethane; at 0 - 20 ℃; for 2h;

DOI:10.1021/jacs.9b02312 DOI:10.1021/jacs.9b02312

upstream raw materials:

4-methylvaleroyl chloride

toluene

3-methyl-cyclopentanone

2-(p-tolyl)-1,3,2-dioxaborinane

Downstream raw materials:

2-Bromo-4-methyl-1-(4-methylphenyl)pentan-1-one

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