| SpectraBase Spectrum ID |
70Z1r7e3Rxd |
| Name |
Fumaric acid, pentadecyl 2,2,2-trifluoroethyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
408.248744092 u |
| Formula |
C21H35F3O4 |
| InChI |
InChI=1S/C21H35F3O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-27-19(25)15-16-20(26)28-18-21(22,23)24/h15-16H,2-14,17-18H2,1H3/b16-15+ |
| InChIKey |
FVJWHMCZECOAHJ-FOCLMDBBSA-N |
| Molecular Weight |
408.502 g/mol |
| SMILES |
C(COC(\C=C\C(OCCCCCCCCCCCCCCC)=O)=O)(F)(F)F |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.800811 |
