1-(4-Acetylphenyl)-2-methyl-1-propanone

Base Information

• Chemical Name: 1-(4-Acetylphenyl)-2-methyl-1-propanone
• CAS No.: 103931-20-0
• Molecular Formula: C12H14 O2
• Molecular Weight: 190.242
• European Community (EC) Number: 641-447-7
• UNII: ZEN7L2XC8B
• DSSTox Substance ID: DTXSID10569991
• Nikkaji Number: J3.116.427C
• Wikidata: Q82457273
• Mol file: 103931-20-0.mol

Synonyms:103931-20-0;1-(4-ACETYLPHENYL)-2-METHYL-1-PROPANONE;1-(4-ACETYLPHENYL)-2-METHYLPROPAN-1-ONE;4-ISOBUTYRYLACETOPHENONE;ZEN7L2XC8B;1-Propanone, 1-(4-acetylphenyl)-2-methyl-;UNII-ZEN7L2XC8B;SCHEMBL9340081;DTXSID10569991;OKDVJTURSCLUBA-UHFFFAOYSA-N;AKOS006284507

Chemical Property of 1-(4-Acetylphenyl)-2-methyl-1-propanone

Chemical Property:

• PSA: 34.14000
• LogP: 2.72790
• Storage Temp.: -20?C Freezer
• Solubility.: Acetonitrile (Slightly), Chloroform (Slightly), Ethyl Acetate (Slightly)
• XLogP3: 2.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 190.099379685
• Heavy Atom Count: 14
• Complexity: 223

Purity/Quality:

99% ^*data from raw suppliers

1-(4-Acetylphenyl)-2-methyl-1-propanone ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)C(=O)C1=CC=C(C=C1)C(=O)C
• Uses: A potential impurity in Ibuprofen (I140000).

Technology Process of 1-(4-Acetylphenyl)-2-methyl-1-propanone

There total 3 articles about 1-(4-Acetylphenyl)-2-methyl-1-propanone 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: 77.0%

1-(2-methylprop-1-en-1-yl)pyrrolidine (2403-57-8) + 4-acetyl-N-isopropylbenzamide → 1-(4-acetylphenyl)-2-methylpropan-1-one (103931-20-0)

Guidance literature:

4-acetyl-N-isopropylbenzamide; With 2-fluoropyridine; trifluoromethylsulfonic anhydride; In dichloromethane; at 0 ℃; for 0.333333h; Inert atmosphere; Schlenk technique;

1-(2-methylprop-1-en-1-yl)pyrrolidine; In dichloromethane; at 0 - 20 ℃; for 3h; Inert atmosphere; Schlenk technique;

With hydrogenchloride; In dichloromethane; water; at 20 ℃; Inert atmosphere; Schlenk technique;

DOI:10.1002/adsc.201801443

Reference yield: 55.0%

C12H18O2 → 1-(4-acetylphenyl)-2-methylpropan-1-one (103931-20-0) + (±)-1-(4-(1-hydroxy-2methylpropyl)phenyl)ethan-1-one

Guidance literature:

With C₁₉H₂₀IrNO₂; sodium hydroxide; In water; at 140 ℃; for 72h; Inert atmosphere;

DOI:10.1246/cl.170166

Reference yield:

C14H18O2 → 1-(4-acetylphenyl)-2-methylpropan-1-one (103931-20-0)

Guidance literature:

With hydrogenchloride; water; In ethylene glycol; Inert atmosphere;

DOI:10.1039/c001004a

upstream raw materials:

1-(2-methylprop-1-en-1-yl)pyrrolidine

Refernces

• 1、 Toyomura, Kazuki,Fujita, Ken-Ichi. "Synthesis of coordinatively unsaturated iridium complexes having functional 8-quinolinolato ligands: New catalysts for dehydrogenative oxidation of alcohols in aqueous media". supporting information. p. 808 - 810. Retrieved 2017/06/13.