| SpectraBase Spectrum ID |
G3RU5NdiMKb |
| Name |
Fumaric acid, nonyl 4-octyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
354.277009700 u |
| Formula |
C21H38O4 |
| InChI |
InChI=1S/C21H38O4/c1-4-7-9-10-11-12-13-18-24-20(22)16-17-21(23)25-19(14-6-3)15-8-5-2/h16-17,19H,4-15,18H2,1-3H3/b17-16+ |
| InChIKey |
BTUMRNPXBYGBLH-WUKNDPDISA-N |
| Molecular Weight |
354.531 g/mol |
| SMILES |
C(COC(\C=C\C(OC(CCCC)CCC)=O)=O)CCCCCCC |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.963104 |
