Isopropylphenylglyoxylate

Base Information

• Chemical Name: Isopropylphenylglyoxylate
• CAS No.: 31197-66-7
• Molecular Formula: C11H12 O3
• Molecular Weight: 192.214
• Hs Code.: 2918300090
• DSSTox Substance ID: DTXSID40505721
• Nikkaji Number: J1.053.457G
• Wikidata: Q82361011
• Mol file: 31197-66-7.mol

Synonyms:ISOPROPYLPHENYLGLYOXYLATE;31197-66-7;propan-2-yl 2-oxo-2-phenylacetate;ISOPROPYL 2-OXO-2-PHENYLACETATE;isopropyl benzoylformate;isopropyl oxo(phenyl)acetate;SCHEMBL7637265;Propan-2-yl oxo(phenyl)acetate;DTXSID40505721;OPFNZXZQKMKHQZ-UHFFFAOYSA-N;AKOS006287777

Chemical Property of Isopropylphenylglyoxylate

Chemical Property:

• Boiling Point: 153.5-154.4 °C(Press: 12 Torr)
• PSA: 43.37000
• Density: 1.102±0.06 g/cm3(Predicted)
• LogP: 1.82090
• XLogP3: 2.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 192.078644241
• Heavy Atom Count: 14
• Complexity: 215

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of Isopropylphenylglyoxylate

There total 87 articles about Isopropylphenylglyoxylate 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%

isopropyl phenylacetate (4861-85-2) → isopropyl benzoylformate (31197-66-7)

Guidance literature:

With tetrabutylammomium bromide; oxygen; N-hydroxyphthalimide; In water; at 80 ℃; for 24h; under 760 Torr;

DOI:10.1016/S0040-4039(99)00139-2

Reference yield: 94.0%

4,4,4-trifluoro-3-hydroxy-1-phenylbut-2-en-1-one (41463-86-9) + isopropyl alcohol (67-63-0,8013-70-5) → isopropyl benzoylformate (31197-66-7)

Guidance literature:

With tert.-butylhydroperoxide; iodine; sodium carbonate; In 1,2-dichloro-ethane; at 60 ℃; for 7h;

DOI:10.1055/s-0036-1588833

Reference yield: 92.0%

Benzoylformic acid (611-73-4) + isopropyl alcohol (67-63-0,8013-70-5) → isopropyl benzoylformate (31197-66-7)

Guidance literature:

With toluene-4-sulfonic acid; Reflux;

DOI:10.1002/adsc.201701224

upstream raw materials:

Benzoylformic acid

isopropyl alcohol

potassium isopropoxide

2-<(4-chlorophenyl)amino>-2-methoxy-1-phenylethanone

Downstream raw materials:

(S)-α-hydroxyphenylacetic acid iso-propyl ester

(S)-ethyl 2-hydroxy-2-phenylpropanoate

(R)-ethyl 2-hydroxy-2-phenylpropanoate

isopropyl 2-hydroxy-2-phenylpropanoate

Refernces

• 1、 Roy, Sourav,Kumar, Gourav,Chatterjee, Indranil. "Photoinduced Diverse Reactivity of Diazo Compounds with Nitrosoarenes". . p. 6709 - 6713. Retrieved 2021/09/08.
• 2、 Luo, Xianglin,He, Runfa,Liu, Qiang,Gao, Yanping,Li, Jingqing,Chen, Xiuwen,Zhu, Zhongzhi,Huang, Yubing,Li, Yibiao. "Metal-Free Oxidative Esterification of Ketones and Potassium Xanthates: Selective Synthesis of α-Ketoesters and Esters". . p. 5220 - 5230. Retrieved 2020/05/18.