Methyl benzoyl acetate

Base Information

• Chemical Name: Methyl benzoyl acetate
• CAS No.: 614-27-7
• Molecular Formula: C10H10O3
• Molecular Weight: 178.188
• Hs Code.: 2916399090
• Nikkaji Number: J1.420.207B
• Mol file: 614-27-7.mol

Synonyms:Methyl benzoyl acetate;50998-43-1;benzoylpropionate;UNII-U3NGA35QNV;Benzoic propionic anhydride;SCHEMBL242716;NSC 407764

Chemical Property of Methyl benzoyl acetate

Chemical Property:

• Vapor Pressure: 0.0216mmHg at 25°C
• Melting Point: 30-40℃
• Refractive Index: 1.57122 (15.3℃)
• Boiling Point: 250.5 °C at 760 mmHg
• PKA: 9.83±0.23(Predicted)
• Flash Point: 104.6 °C
• PSA: 43.37000
• Density: 1.131 g/cm³
• LogP: 1.43240
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 178.062994177
• Heavy Atom Count: 13
• Complexity: 192

Purity/Quality:

99%, ^*data from raw suppliers

Methyl 3-oxo-3-phenylpropanoate ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCC(=O)OC(=O)C1=CC=CC=C1

Technology Process of Methyl benzoyl acetate

There total 78 articles about Methyl benzoyl acetate 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%

methyl dicarbonate (246140-20-5) + acetophenone (98-86-2) → methyl 3-oxo-3-phenylpropionate (614-27-7)

Guidance literature:

With sodium hydride; In tetrahydrofuran; Reflux;

DOI:10.1016/j.tet.2018.02.064

Reference yield: 89.0%

1-thiobenzoylpyrrolidine (15563-45-8) → methyl 3-oxo-3-phenylpropionate (614-27-7)

Guidance literature:

With Bis(3-morpholinylpropyl)phenylphosphine; In dichloromethane;

DOI:10.1021/jo00329a017

Reference yield: 86.0%

methanol (67-56-1) + carbon monoxide (201230-82-2) + 1-chloroacetophenone (532-27-4,108321-66-0,164322-25-2) → methyl 3-oxo-3-phenylpropionate (614-27-7)

Guidance literature:

With tributyl-amine; bis-triphenylphosphine-palladium(II) chloride; at 110 ℃; for 2h; under 7500.6 Torr;

DOI:10.1055/s-2002-20027

upstream raw materials:

diazomethane

3-oxo-3-phenylpropionic acid

benzoic acid methyl ester

acetic acid methyl ester

Downstream raw materials:

propyl 3-oxo-3-phenylpropanoate

methyl 3-phenyl-3,3-dimethoxypropionate

methyl 3-oxo-3-phenyl-2-(phenylhydrazono)propionate

(E)-3-chloro-3-phenyl-2-propenoic acid

Refernces

• 1、 Chen, Li-Jun,Li, Wei,Shen, Bao-Chun,Sun, Zhong-Wen,Xie, Hui-Ding,Zhang, Cong-Cong. "Enantioselective decarboxylative Mannich reaction of β-keto acids withC-alkynylN-BocN,O-acetals: access to chiral β-keto propargylamines". supporting information. p. 8607 - 8612. Retrieved 2021/10/20.
• 2、 Zhu, Yi-Ming,Zhang, Wan,Li, Hongkun,Xu, Xiao-Ping,Ji, Shun-Jun. "Palladium Catalyzed Ring Expansion Reaction of Isoxazolones with Isocyanides: Synthesis of 1,3-Oxazin-6-One Derivatives". . p. 808 - 818. Retrieved 2020/12/03.