Calculation of 13C NMR Spectra of Pentanol and its Esters as an Example of Effective Application of Additivity of Chemical Shift Increments for Attributed Signals in Aliphatic Compounds Spectra

Volodymyr Mizyuk and Volodymyr Shibanov

Application of increments additivity allows to attribute closed by value signals in the area of 28 ppm in NMR 13C spectra of 1-pentanol (I) and its esters (II, III) for C2 and C3 atoms during calculations of δС2 and δС3 chemical shifts. In case of pentylformate (IIa) on the basis of calculated data it has been suggested to interchange attributions made by authors [2].

[1] Shybanov V., Mizyuk V. and Kobryn L.: Voprosy Khim. i Khim. Techn., 2005, 5, 51.
[3] Aldrich/ACD Library of FT NMR Spectra (Pro) Data Base Window.
[4] Mizyuk V., Marshalok I. and Shybanov V.: XI conference “Lviv Chemistry readings”, Lviv 2009, O24.