| SpectraBase Spectrum ID |
9wOET0TZGEr |
| Name |
Fumaric acid, hexyl non-5-yn-3-yl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
322.214409442 u |
| Formula |
C19H30O4 |
| InChI |
InChI=1S/C19H30O4/c1-4-7-9-11-13-17(6-3)23-19(21)15-14-18(20)22-16-12-10-8-5-2/h14-15,17H,4-8,10,12-13,16H2,1-3H3/b15-14+ |
| InChIKey |
CSGRPWXNHOMUPC-CCEZHUSRSA-N |
| Molecular Weight |
322.445 g/mol |
| SMILES |
C(\C=C\C(OC(CC#CCCC)CC)=O)(OCCCCCC)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.89398 |
