SpectraBase Compound ID | 8Y5GiVCiN9Q |
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InChI | InChI=1S/C16H27ClO4/c1-14(2)13-21-16(19)10-9-15(18)20-12-8-6-4-3-5-7-11-17/h9-10,14H,3-8,11-13H2,1-2H3/b10-9+ |
InChIKey | MRHRYQMLUYULBY-MDZDMXLPSA-N |
Mol Weight | 318.84 g/mol |
Molecular Formula | C16H27ClO4 |
Exact Mass | 318.159787 g/mol |
SpectraBase Spectrum ID | FspXrfIssQA |
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Name | Fumaric acid, 8-chlorooctyl isobutyl ester |
Comments | Computed using HOSE algorithm |
Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
Exact Mass | 318.159787045 u |
Formula | C16H27ClO4 |
InChI | InChI=1S/C16H27ClO4/c1-14(2)13-21-16(19)10-9-15(18)20-12-8-6-4-3-5-7-11-17/h9-10,14H,3-8,11-13H2,1-2H3/b10-9+ |
InChIKey | MRHRYQMLUYULBY-MDZDMXLPSA-N |
Molecular Weight | 318.841 g/mol |
SMILES | C(\C=C\C(OCC(C)C)=O)(OCCCCCCCCCl)=O |