| SpectraBase Spectrum ID |
DqsrMfiWhuo |
| Name |
Fumaric acid, 3-heptyl isobutyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
270.183109313 u |
| Formula |
C15H26O4 |
| InChI |
InChI=1S/C15H26O4/c1-5-7-8-13(6-2)19-15(17)10-9-14(16)18-11-12(3)4/h9-10,12-13H,5-8,11H2,1-4H3/b10-9+ |
| InChIKey |
FQFAEPRUWZFJGU-MDZDMXLPSA-N |
| Molecular Weight |
270.369 g/mol |
| SMILES |
C(OC(CC)CCCC)(\C=C\C(OCC(C)C)=O)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.972877 |
