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Updated: Jun 1, 2026

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In Silico Modeling Method for Computational Aquatic Toxicology of Endocrine Disruptors: A Software-Based Approach Using QSAR Toolbox
Published on: August 28, 2019
2,2,6-Trimethyl-5-[2-(4-methyl-phen-yl)ethyn-yl]-4H-1,3-dioxin-4-one
Abstract:
The 1,3-dioxin-4-one ring in the title compound, C(16)H(16)O(3), is in a half-boat conformation with the quaternary O-C(CH(3))(2)-O atom lying 0.546 (1) Å out of the plane defined by the remaining five atoms. The crystal structure is consolidated by C-H⋯O contacts that lead to supra-molecular layers.
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