| SpectraBase Spectrum ID |
3BjTFMbqSFf |
| Name |
Fumaric acid, 8-chlorooctyl tridecyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
444.300637625 u |
| Formula |
C25H45ClO4 |
| InChI |
InChI=1S/C25H45ClO4/c1-2-3-4-5-6-7-8-9-11-14-17-22-29-24(27)19-20-25(28)30-23-18-15-12-10-13-16-21-26/h19-20H,2-18,21-23H2,1H3/b20-19+ |
| InChIKey |
KXJLNMQRVDAJCN-FMQUCBEESA-N |
| Molecular Weight |
445.084 g/mol |
| SMILES |
C(\C=C\C(OCCCCCCCCCCCCC)=O)(OCCCCCCCCCl)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.975821 |
