4-(2-Methylphenyl)butan-2-one

Base Information

• Chemical Name: 4-(2-Methylphenyl)butan-2-one
• CAS No.: 57132-25-9
• Molecular Formula: C11H14O
• Molecular Weight: 162.232
• DSSTox Substance ID: DTXSID40482649
• Nikkaji Number: J2.747.157I
• Wikidata: Q82319195
• Mol file: 57132-25-9.mol

Synonyms:4-(2-methylphenyl)butan-2-one;57132-25-9;SCHEMBL1404957;4-(2-Methylphenyl)-2-butanone;DTXSID40482649;MBYZVRLALPKNQV-UHFFFAOYSA-N;AKOS009390220;CS-0254031;EN300-1229341

Chemical Property of 4-(2-Methylphenyl)butan-2-one

Chemical Property:

• PSA: 17.07000
• LogP: 2.51660
• XLogP3: 2.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 3
• Exact Mass: 162.104465066
• Heavy Atom Count: 12
• Complexity: 151

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC1=CC=CC=C1CCC(=O)C

Technology Process of 4-(2-Methylphenyl)butan-2-one

There total 16 articles about 4-(2-Methylphenyl)butan-2-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: 95.0%

4-o-tolyl-3-buten-2-one (16927-82-5) → 4-(2-methylphenyl)butan-2-one (57132-25-9)

Guidance literature:

With 1,4-dioxane; bis(1,5-cyclooctadiene)diiridium(I) dichloride; 1,2-bis-(dicyclohexylphosphino)ethane; at 130 ℃; for 10h; chemoselective reaction; Inert atmosphere; Sealed tube;

DOI:10.1021/acs.orglett.9b01989

Reference yield: 88.0%

(E)-4-(2-methylphenyl)but-3-en-2-one (16927-82-5,56640-11-0) → 4-(2-methylphenyl)butan-2-one (57132-25-9)

Guidance literature:

With tributyl-amine; titanium(IV) oxide; toluene-4-sulfonic acid; In dimethyl sulfoxide; at 25 ℃; for 5.5h; under 75.0075 Torr; Inert atmosphere; Irradiation; Sealed tube;

Reference yield: 80.0%

2-hydroxy-3-butene (598-32-3) + toluene-sulphonic acid hydrazide (18684-09-8) → 4-(2-methylphenyl)butan-2-one (57132-25-9)

Guidance literature:

With tetrabutylammomium bromide; oxygen; palladium diacetate; In dimethyl sulfoxide; N,N-dimethyl-formamide; at 70 ℃; under 760.051 Torr; Schlenk technique;

DOI:10.1002/chem.201302962

upstream raw materials:

ethyl 2-acetyl-3-(2-methylphenyl)propanoate

2-methylphenyl bromide

methyl vinyl ketone

carbon monoxide

Downstream raw materials:

7-(2-methylphenyl)-2,5-dimethylhept-3-yne-2,5-diol

3-methyl-5-o-tolyl-pent-2-enoic acid methyl ester

7-(2-methylphenyl)-2,5-dimethylheptane-2,5-diol