1-(3-Methylphenyl)-1,3-butanedione

Base Information

• Chemical Name: 1-(3-Methylphenyl)-1,3-butanedione
• CAS No.: 61551-89-1
• Molecular Formula: C11H12O2
• Molecular Weight: 176.215
• DSSTox Substance ID: DTXSID50558203
• Nikkaji Number: J3.248.237F
• Wikidata: Q82440409
• Mol file: 61551-89-1.mol

Synonyms:1-(3-methylphenyl)-1,3-butanedione;61551-89-1;1-(3-Methylphenyl)butane-1,3-dione;1,3-Butanedione, 1-(3-methylphenyl)-;SCHEMBL3039881;1-(m-Tolyl)butane-1,3-dione;DTXSID50558203;PXAQHQDPAVFKCY-UHFFFAOYSA-N;1(3methylphenyl)-1,3-butanedione;AB90677;CS-0433954;F78725;EN300-1126155

Chemical Property of 1-(3-Methylphenyl)-1,3-butanedione

Chemical Property:

• XLogP3: 1.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 176.083729621
• Heavy Atom Count: 13
• Complexity: 208

Purity/Quality:

99.90% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 1-(3-Methylphenyl)-1,3-butanedione

There total 4 articles about 1-(3-Methylphenyl)-1,3-butanedione 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: 68.0%

carbon monoxide (201230-82-2) + 3-Iodotoluene (625-95-6) + acetone (67-64-1) → 1-m-methylphenylbutan-1,3-dione (61551-89-1)

Guidance literature:

With bis[chloro(1,2,3-trihapto-allylbenzene)palladium(II)]; di-(1-adamantyl)-n-butylphosphine; caesium carbonate; at 60 ℃; for 36h; under 2250.23 Torr; Glovebox; Inert atmosphere; Autoclave;

DOI:10.1002/chem.201302590

Reference yield: 55.0%

ethyl acetate (141-78-6) + 3-Methylacetophenone (585-74-0) → 1-m-methylphenylbutan-1,3-dione (61551-89-1)

Guidance literature:

With sodium hydride; at 0 - 20 ℃; for 12h;

DOI:10.1002/adsc.202100228

Reference yield:

acetone (67-64-1) → 1-m-methylphenylbutan-1,3-dione (61551-89-1)

Guidance literature:

With sodium hydride; In toluene; at 40 ℃; for 7h; Reflux;

DOI:10.1055/s-0036-1588900

upstream raw materials:

ethyl acetate

3-Methylacetophenone

carbon monoxide

3-Iodotoluene

Downstream raw materials:

2-(2-Methyl-[1,3]dithiolan-2-yl)-1-m-tolyl-ethanone

(7-ethoxy-3-methyl-4H-benzo[1,4]thiazin-2-yl)-m-tolyl-methanone

3,4-bis(3-methylbenzoyl)hexane-2,5-dione

m-Toluic acid