112211-72-0

Basic information

• Product Name: Cyclohexanecarboxylic acid, 2-oxo-1-(phenylmethyl)-, methyl ester
• CAS NO: 112211-72-0
• Molecular Formula: C15H18O3
• Molecular Weight: 246.306
• Mol File: 112211-72-0.mol
• Article Data: 5

Chemical Properties

• CAS DataBase Reference: Cyclohexanecarboxylic acid, 2-oxo-1-(phenylmethyl)-, methyl ester(CAS DataBase Reference)
• NIST Chemistry Reference: Cyclohexanecarboxylic acid, 2-oxo-1-(phenylmethyl)-, methyl ester(112211-72-0)
• EPA Substance Registry System: Cyclohexanecarboxylic acid, 2-oxo-1-(phenylmethyl)-, methyl ester(112211-72-0)

Safety Data

• Hazardous Substances Data: 112211-72-0(Hazardous Substances Data)

Upstream product

• 41302-34-5 2-(methoxycarbonyl)cyclohexanone 
• 620-05-3 iodomethylbenzene 
• 112211-71-9 methyl 1-(2-bromobenzyl)-2-oxocyclohexane-1-carboxylate 
• 100-39-0 benzyl bromide 
• 108-55-4 glutaric anhydride, 
• 1501-27-5 Pentanedioic acid, monomethyl ester 
• 81803-81-8 5-(2,2-Dimethyl-4,6-dioxo-[1,3]dioxan-5-yl)-5-oxo-pentanoic acid methyl ester 

Downstream Products

• 946-33-8 2-benzylcyclohexan-1-one 
• 946-33-8 (S)-2-benzylcyclohexanone 
• 81418-18-0 1-acetoxy-2-benzylcyclohexene 
• 130409-59-5 1-(propionyloxy)-2-benzylcyclohexene 
• 946-33-8 (R)-2-benzylcyclohexanone 
• 1384423-23-7 methyl 2-benzyl-7-oxoazepane-2-carboxylate 
• 1384423-29-3 (1,2-dibenzylazepan-2-yl)methanol 
• 1384423-34-0 1,3-dibenzyl-3-fluoroazocane 

Relevant articles and documents

Ring expansion of cyclic β-amino alcohols induced by diethylaminosulfur trifluoride: Synthesis of cyclic amines with a tertiary fluorine at C3

As the replacement of a hydrogen atom by a fluorine atom in a compound can have an important impact on its biological properties, the development of methods allowing the introduction of a fluorine atom is of great importance. The scope and limitations of

DBU-Catalyzed Deconjugation of 7-Substituted 3,4-Didehydro-2-oxepanones. Deuterium Incorporation, Significance of the Imine Double Bond, and Application to the Synthesis of a Key Pharmacophore

7-Substituted 3,4-Didehydro-2-oxepanones are conveniently deconjugated to the 4,5-didehydro derivatives by DBU. The isomerization of 7-benzyl-substituted 2-oxepanones proceeds to the extent of 90% over the initial 3 h; the concentration falls gradually thereafter to achieve, in 25 h, a 3:2 equilibrium in favor of deconjugation. Such an equilibrium does not exist for the 7-methyl and the 7-(2-phenethyl) derivatives. The significance of the imine double bond in DBU has been explored. The isomerization in CDCl3 causes deuterium incorporation at positions 3 and 5 of the 2-oxepanones examined and at position 6 of DBU. The mechanistic rationales for these deuterium incorporations are advanced. The transformation of 7-benzyl-3,4-didehydro-2-oxepanone into a bicyclo[3.3.0] skeleton that is present in a diverse class of biologically active natural products is described as a possible potential use of the present deconjugation methodology.

Cyano or Acyl Group Migration by Consecutive Homolytic Addition and β-Fission

Suitably constituted aryl and alkyl radicals readily rearrange by 1,2- or 1,4-acyl or cyano migration.