Department of Chemistry, Faculty of Sciences and Mathematics, University of Niš, Višegradska 33, 18000 Niš, Serbia.
Department of Sciences and Mathematics, State University of Novi Pazar, Vuka Karadžića 9, 36300 Novi Pazar, Serbia.
Molecules. 2023 Jun 6;28(12):4574. doi: 10.3390/molecules28124574.
Herein, comprehensive data of NMR, MS, IR, and gas chromatography (RI) obtained by GC-MS on commonly used capillary columns of different polarity (non-polar DB-5MS and polar HP-Innowax) of a series of esters of all constitutional isomers of hexanoic acid with a homologous series of ω-phenylalkan-1-ols (phenylmethanol, 2-phenylethanol, 3-phenylpropan-1-ol, 4-phenylbutan-1-ol, and 5-phenylpentan-1-ol) and phenol, in total 48 chemical entities, were collected. The created synthetic library allowed the identification of a new constituent of the essential oil (3-phenylpropyl 2-methylpentanoate). The accumulated spectral and chromatographical data, as well as the established correlation between RI values and structures of regioisomeric hexanoates, provide (phyto)chemists with a tool that will make future identification of related natural compounds a straightforward task.
在此，通过气相色谱-质谱联用仪（GC-MS）在一系列不同极性的常用毛细管柱（非极性 DB-5MS 和极性 HP-Innowax）上对己酸所有结构异构体与同系的 ω-苯基烷-1-醇（苯甲醇、2-苯乙醇、3-苯丙醇、4-苯基丁醇和 5-苯戊醇）和苯酚的酯进行了全面的 NMR、MS、IR 和气相色谱（RI）数据收集，共 48 种化学物质。创建的合成库允许鉴定一种新的精油成分（3-苯基丙基 2-甲基戊酸酯）。积累的光谱和色谱数据，以及 RI 值与区域异构体己酸酯结构之间的相关性，为（植物）化学家提供了一个工具，这将使未来鉴定相关天然化合物成为一项简单的任务。
