| SpectraBase Spectrum ID |
6zrUSK7UH8i |
| Name |
Fumaric acid, 8-chlorooctyl isobutyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| 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 |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.951589 |
