Methyl 2-pentanoylbenzoate

Base Information

• Chemical Name: Methyl 2-pentanoylbenzoate
• CAS No.: 64624-87-9
• Molecular Formula: C13H16O3
• Molecular Weight: 220.268
• DSSTox Substance ID: DTXSID40454689
• Nikkaji Number: J724.033C
• Wikidata: Q82276364
• Mol file: 64624-87-9.mol

Synonyms:Methyl 2-pentanoylbenzoate;64624-87-9;Benzoic acid, 2-(1-oxopentyl)-, methyl ester;SCHEMBL15222156;DTXSID40454689;2-Valerylbenzoic acid methyl ester

Chemical Property of Methyl 2-pentanoylbenzoate

Chemical Property:

• PSA: 43.37000
• LogP: 2.84610
• XLogP3: 2.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 6
• Exact Mass: 220.109944368
• Heavy Atom Count: 16
• Complexity: 248

Purity/Quality:

Methyl2-pentanoylbenzoate ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCC(=O)C1=CC=CC=C1C(=O)OC

Technology Process of Methyl 2-pentanoylbenzoate

There total 10 articles about Methyl 2-pentanoylbenzoate 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: 80.0%

2-pentanoylbenzoic acid (550-37-8) + methyl iodide (74-88-4) → 2-(1-oxypentyl)-benzoic acid methyl ester (64624-87-9)

Guidance literature:

With sodium hydrogencarbonate; In N,N-dimethyl-formamide;

DOI:10.1021/ja00414a048

Reference yield: 66.0%

C13H20O2 → 2-(1-oxypentyl)-benzoic acid methyl ester (64624-87-9)

Guidance literature:

With tetrabutylammomium bromide; Eosin Y; oxygen; In acetonitrile; at 20 ℃; under 760.051 Torr; Irradiation;

DOI:10.1039/d1gc02297k

Reference yield: 55.0%

methanol (67-56-1) + 2-pentanoylbenzoic acid (550-37-8) → 2-(1-oxypentyl)-benzoic acid methyl ester (64624-87-9)

Guidance literature:

With sulfuric acid; for 1h; Heating;

DOI:10.1016/S0957-4166(97)00525-9

upstream raw materials:

methanol

2-pentanoylbenzoic acid

diazomethane

methyl iodide

Downstream raw materials:

methyl 2-acetylbenzoate

butylphthalide

2-pentanoylbenzoic acid

Refernces

• 1、 Suchand, Basuli,Satyanarayana, Gedu. "Palladium-Catalyzed Acylation Reactions: A One-Pot Diversified Synthesis of Phthalazines, Phthalazinones and Benzoxazinones". . p. 2233 - 2246. Retrieved 2018/06/04.
• 2、 Everaere, Kathelyne,Scheffler, Jean-Luc,Mortreux, André,Carpentier, Jean-Fran?ois. "Stereoselective synthesis of 3-substituted phtalides via asymmetric transfer hydrogenation using well-defined ruthenium catalysts under neutral conditions". . p. 1899 - 1901. Retrieved 2007/10/03.