Methyl 3-(3,4-dimethylphenyl)-3-oxopropanoate

Base Information

• Chemical Name: Methyl 3-(3,4-dimethylphenyl)-3-oxopropanoate
• CAS No.: 676348-54-2
• Molecular Formula: C12H14O3
• Molecular Weight: 206.241
• European Community (EC) Number: 673-442-0
• Mol file: 676348-54-2.mol

Synonyms:methyl 3-(3,4-dimethylphenyl)-3-oxopropanoate;676348-54-2;3-(3,4-Dimethylphenyl)-3-oxo-propionic acidmethyl ester;3-(3,4-dimethyl-phenyl)-3-oxo-propionic acid methyl ester;3-(3,4-Dimethylphenyl)-3-oxo-propionicacidmethylester;SCHEMBL1021602;NPYPTOMABNEIIV-UHFFFAOYSA-N;AKOS017550323;EN300-1127017;3-(3,4-dimethylphenyl)-3-oxo-propionic acid methyl ester;3-(3,4-DIMETHYLPHENYL)-3-OXO-propanoic acid METHYL ESTER

Chemical Property of Methyl 3-(3,4-dimethylphenyl)-3-oxopropanoate

Chemical Property:

• PSA: 43.37000
• LogP: 2.04920
• XLogP3: 2.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 206.094294304
• Heavy Atom Count: 15
• Complexity: 247

Purity/Quality:

98%min ^*data from raw suppliers

KM000112:3-(3,4-Dimethyl-phenyl)-3-oxo-propionicacidmethylester 95 ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of Methyl 3-(3,4-dimethylphenyl)-3-oxopropanoate

There total 2 articles about Methyl 3-(3,4-dimethylphenyl)-3-oxopropanoate 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: 97.0%

carbonic acid dimethyl ester (616-38-6) + 3,4-dimethylacetophenone (3637-01-2) → methyl 3-(3,4-dimethylphenyl)-3-oxopropanoate (676348-54-2)

Guidance literature:

With sodium hydride; In toluene; for 4h; Inert atmosphere; Reflux;

DOI:10.3390/molecules200917275

Reference yield:

carbonic acid dimethyl ester (616-38-6) → methyl 3-(3,4-dimethylphenyl)-3-oxopropanoate (676348-54-2)

Guidance literature:

3,4-dimethylacetophenone; With potassium hexamethylsilazane; In tetrahydrofuran; at 0 ℃; for 0.166667h;

carbonic acid dimethyl ester; In tetrahydrofuran; at 0 - 20 ℃; for 16h;

Reference yield: 93.0%

methyl 3-(3,4-dimethylphenyl)-3-oxopropanoate (676348-54-2) + N-methoxylamine hydrochloride (593-56-6) → C13H17NO3

Guidance literature:

With sodium acetate; In methanol; water; at 80 ℃; for 2h;

DOI:10.1002/chem.201204448

upstream raw materials:

carbonic acid dimethyl ester

3,4-dimethylacetophenone

Downstream raw materials:

(3,4-Dimethyl-phenyl)-[(E)-hydroxyimino]-acetaldehyde oxime

(3,4-dimethyl-phenyl)-glyoxal-2-oxime

3-Amino-4-(3,4-xylyl)furazan

2-(3,4-dimethyl-phenyl)-6,7,8,9-tetrahydro-pyrimido[1,2-a]pyrimidin-4-one

Refernces

• 1、 Galli, Ubaldina,Ciraolo, Elisa,Massarotti, Alberto,Margaria, Jean Piero,Sorba, Giovanni,Hirsch, Emilio,Tron, Gian Cesare. "The guareschi pyridine scaffold as a valuable platform for the identification of selective PI3K inhibitors". supporting information. p. 17275 - 17287. Retrieved 2015/12/01.
• 2、 Li, Miao,Liu, Chang-Ling,Yang, J.I.-Chun,Zhang, Jin-B.O.,Li, Zhi-Nian,Zhang, Hong,Li, Zheng-Ming. "Synthesis and biological activity of new (E)-α-(Methoxyimino) benzeneacetate derivatives containing a substituted pyrazole ring". experimental part. p. 2664 - 2667. Retrieved 2011/08/05.