1361557-20-1

Basic information

• Product Name: 4-oxo-cyclohexyl chloroacetate
• CAS NO: 1361557-20-1
• Molecular Weight: 190.627
• Mol File: 1361557-20-1.mol
• Article Data: 1

Chemical Properties

• CAS DataBase Reference: 4-oxo-cyclohexyl chloroacetate(CAS DataBase Reference)
• NIST Chemistry Reference: 4-oxo-cyclohexyl chloroacetate(1361557-20-1)
• EPA Substance Registry System: 4-oxo-cyclohexyl chloroacetate(1361557-20-1)

Safety Data

• Hazardous Substances Data: 1361557-20-1(Hazardous Substances Data)

Upstream product

• 556-48-9 1,4-Cyclohexanediol 

Relevant articles and documents

Synthesis and NMR spectroscopic conformational analysis of esters of 4-hydroxy-cyclohexanone - The more polar the molecule the more stable the axial conformer

The esters of 4-hydroxy-cyclohexanone and a series of carboxylic acids R-COOH with R of different electronic and steric influence (R=Me, Et, n-Pr, i-Pr, n-Bu, i-Bu, sec-Bu, t-Bu, CF3, CH2Cl, CHCl 2, CCl3, CH2Br, CHBr2, and CBr 3) were synthesized and the conformational equilibria studied by 1H and 13C NMR spectroscopy at 103 K and at 295 K, respectively. The geometry of optimized structures of the axial/equatorial chair conformers was computed at the ab initio MO and DFT levels of theory. Only one preferred conformation was obtained for the axial and the equatorial conformer as well. When comparing the conformational equilibria of the cyclohexanone esters with those of the corresponding cyclohexyl esters a certain polarity contribution of the cyclohexanone framework was revealed, which is independent of the substituent effects and increases the stability of the axial conformers by a constant amount.