Journal Highlight: Essential-oil inspired synthetic libraries: synthesis, spectral and gas-chromatographic properties of new fenchyl esters

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  • Published: Jun 5, 2017
  • Author: separationsNOW
  • Channels: Laboratory Informatics
thumbnail image: Journal Highlight: Essential-oil inspired synthetic libraries: synthesis, spectral and gas-chromatographic properties of new fenchyl esters

The design, synthesis, and GC and NMR spectral characterization of a library of 32 endo- and exo-fenchyl esters have been described in work which will facilitate future essential oil analyses, especially those involving minor constituents.

Essential-oil inspired synthetic libraries: synthesis, spectral and gas-chromatographic properties of new fenchyl esters

Flavour and Fragrance Journal, 2017, online
Polina D. Blagojević, Marko S. Pešić and Niko S. Radulović

Abstract: Herein, the design, synthesis, and gas-chromatographic and spectral characterization of a library of endo- and exo-fenchyl esters (formate, acetate, propanoate, butanoate, isobutanoate, pentanoate, isopentanoate, 2-methylbutanoate, hexanoate, heptanoate, octanoate, nonanoate, tiglate, angelate, senecioate and benzoate; 32 compounds in total) were described. 1D- and 2D–NMR experiments combined with 1H iterative full spin analysis and GIAO (gauge invariant atomic orbitals) computation of NMR chemical shifts and coupling constants for DFT-calculated minimum energy conformations enabled a complete 1H–NMR assignment of the higher-order signals of the fenchyl-core protons. Library members, derivatives of a well-known monoterpenol of economical importance, often encountered in essential oils (EOs), might potentially represent new (up to now undiscovered), or be classified as rare, natural products. The data summarized in this work should facilitate future EO analyses, especially those studies dealing with minor constituents. The benefits of the usage of (untargeted) metabolome-inspired synthetic libraries in the analysis of EOs were discussed.

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