| SpectraBase Spectrum ID |
FB2XQPvUCFz |
| Name |
Fumaric acid, heptyl 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 |
336.230059506 u |
| Formula |
C20H32O4 |
| InChI |
InChI=1S/C20H32O4/c1-4-7-9-11-13-17-23-19(21)15-16-20(22)24-18(6-3)14-12-10-8-5-2/h15-16,18H,4-9,11,13-14,17H2,1-3H3/b16-15+ |
| InChIKey |
NICQCFJTAGMDDP-FOCLMDBBSA-N |
| Molecular Weight |
336.472 g/mol |
| SMILES |
C(\C=C\C(OC(CC#CCCC)CC)=O)(OCCCCCCC)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.864342 |
