| SpectraBase Spectrum ID |
L3bx6OKqksl |
| Name |
Fumaric acid, 2-pentyl dodec-2-en-1-yl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
352.261359635 u |
| Formula |
C21H36O4 |
| InChI |
InChI=1S/C21H36O4/c1-4-6-7-8-9-10-11-12-13-14-18-24-20(22)16-17-21(23)25-19(3)15-5-2/h13-14,16-17,19H,4-12,15,18H2,1-3H3/b14-13+,17-16+ |
| InChIKey |
WNTLQWODZAODBM-VLDVYECUSA-N |
| Molecular Weight |
352.515 g/mol |
| SMILES |
C(\C=C\C(OC\C=C\CCCCCCCCC)=O)(OC(CCC)C)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.822573 |
