| SpectraBase Spectrum ID |
FCs6kjWzxFU |
| Name |
Fumaric acid, 6-chlorohexyl hexyl 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/c1-2-3-4-8-13-20-15(18)10-11-16(19)21-14-9-6-5-7-12-17/h10-11H,2-9,12-14H2,1H3/b11-10+ |
| InChIKey |
JBTQRGBTEOUBCR-ZHACJKMWSA-N |
| Molecular Weight |
318.841 g/mol |
| SMILES |
C(\C=C\C(OCCCCCCCl)=O)(OCCCCCC)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.821993 |
