title: Contribution to the structural elucidation of 10 isomers of technical p-nonylphenol.
abstract: Gas chromatography-mass spectrometry (GC-MS) with a 100 m capillary column at different oven temperatures is employed to separate isothermally p-nonylphenol into 21 isomers. Analysis of the resulting mass spectra of these isomers indicates that they could be classified into six groups with respect to different configurations of the alpha- and beta-C-atoms on the alkyl chains. Based on these basic structures nonylphenol isomers are synthesized and also characterized by GC-MS. The obtained data elucidate the complete structures of 10 nonylphenol isomers of the technical mixture. The most important features of the mass spectra and the 1H and 13C nuclear magnetic resonance (NMR) spectra of these isomers are presented.
authors.affiliation: Institute for Chemistry and Dynamics of the Geosphere, Institute III: Phytosphere, Research Centre Juelich, D-52425 Juelich, Federal Republic of Germany.
authors.forename: Bjoern
authors.initials: B
authors.lastname: Thiele
authors.forename: Volkmar
authors.initials: V
authors.lastname: Heinke
authors.forename: Einhard
authors.initials: E
authors.lastname: Kleist
authors.forename: Klaus
authors.initials: K
authors.lastname: Guenther
mesh_terms: D004785:Environmental Pollutants / Q000032:analysis*; D008401:Gas Chromatography-Mass Spectrometry; D007536:Isomerism; D009682:Magnetic Resonance Spectroscopy; D008968:Molecular Conformation; D010636:Phenols / Q000737:chemistry*; D013696:Temperature
chemical_list: D004785:Environmental Pollutants; D010636:Phenols; C025256:nonylphenol