2-Isobutyrylcyclohexanone

Base Information

• Chemical Name: 2-Isobutyrylcyclohexanone
• CAS No.: 39207-65-3
• Molecular Formula: C10H16O2
• Molecular Weight: 168.236
• Hs Code.: 2914299000
• Mol file: 39207-65-3.mol

Synonyms:2-(2-Methylpropanoyl)cyclohexanone;

Chemical Property of 2-Isobutyrylcyclohexanone

Chemical Property:

• Vapor Pressure: 0.009mmHg at 25°C
• Melting Point: 38°C
• Refractive Index: n20/D 1.5006
• Boiling Point: 265.916 °C at 760 mmHg
• PKA: 10.83±0.20(Predicted)
• Flash Point: 98.402 °C
• PSA: 34.14000
• Density: 1.004 g/cm³
• LogP: 1.97080
• Storage Temp.: Sealed in dry,Room Temperature
• Solubility.: Chloroform, Methanol (Slightly)

Purity/Quality:

98%,99%, ^*data from raw suppliers

2-Isobutyrylcyclohexanone ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn
• Hazard Codes: Xn
• Statements: 22-36
• Safety Statements: 26

MSDS Files:

SDS file from LookChem

Useful:

• Uses: 2-Isobutyrylcyclohexanone can be used as antitumor agents.

Technology Process of 2-Isobutyrylcyclohexanone

There total 5 articles about 2-Isobutyrylcyclohexanone 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: 81.0%

cyclohexanone (108-94-1,11119-77-0,9003-41-2,9075-99-4) + isobutyryl chloride (79-30-1) → 2-(2-methyl-1-oxopropane)cyclohexanone (39207-65-3)

Guidance literature:

With magnesium bromide diethyl etherate; N-ethyl-N,N-diisopropylamine; In dichloromethane; for 12h; Inert atmosphere;

DOI:10.1021/acs.joc.9b00397

Reference yield: 81.0%

2-[1-tert-Butylamino-2-methyl-prop-(Z)-ylidene]-cyclohexanone (96520-00-2) → 2-(2-methyl-1-oxopropane)cyclohexanone (39207-65-3)

Guidance literature:

With hydrogenchloride; for 9h; Heating;

Reference yield: 40.0%

Methyl isobutyrate (547-63-7,133320-07-7,67505-84-4) + cyclohexanone (108-94-1,11119-77-0,9003-41-2,9075-99-4) → 2-(2-methyl-1-oxopropane)cyclohexanone (39207-65-3)

Guidance literature:

With sodium hydride; In tetrahydrofuran; methanol; for 18h; Heating;

DOI:10.1021/ja063063b

upstream raw materials:

4-cyclohexen-1-ylmorpholine

isobutyryl chloride

2-[1-tert-Butylamino-2-methyl-prop-(Z)-ylidene]-cyclohexanone

Methyl isobutyrate

Refernces

• 1、 Aderibigbe, Sabrina O.,Coltart, Don M.. "Synthesis of 1,3-Diketones and β-Keto Thioesters via Soft Enolization". . p. 9770 - 9777. Retrieved 2019/08/27.
• 2、 -. "COMPOUNDS, THEIR PHARMACEUTICAL COMPOSITIONS AND THEIR USES AS IDH1 MUTANTS INHIBITORS FOR TREATING CANCERS". Page/Page column 110. . Retrieved 2013/02/28.