estersuch

Estersuch is a term encountered in German-language chemistry literature that refers to the search for ester functionalities within chemical substances, mixtures, or databases. It encompasses experimental methods to detect and quantify esters, as well as computational approaches to locate ester motifs in molecular structures. While not an English-language standard name, the concept is used in contexts such as quality control of flavors and fragrances, natural product research, and medicinal chemistry library screening.

Analytical approaches include infrared spectroscopy, where esters show characteristic carbonyl absorbance around 1735 cm−1, and NMR spectroscopy, where ester protons and carbon signals appear in predictable regions. Gas and liquid chromatography coupled with mass spectrometry (GC-MS, LC-MS) enable identification and quantification of ester species in complex mixtures. In targeted analyses, derivatization or selective hydrolysis can help confirm ester functionality.

Computational estersuch involves substructure searching for ester motifs in chemical databases using SMILES or InChI representations and SMARTS patterns. This allows rapid screening for ester-containing compounds, structural diversity analysis, or scaffold hopping in drug discovery.

Limitations include overlapping spectral features with related carbonyl compounds (amides, anhydrides), hydrolysis sensitivity, and the influence of substituents on spectral data. In silico searches depend on accurate structural representation and can miss esters with unusual stereochemistry or obscured SMILES.

Esters and their identification continue to be important in flavor and fragrance chemistry, natural products isolation, and synthetic chemistry, where estersuch supports rapid characterization and data mining of ester-containing substances.