| SpectraBase Spectrum ID |
CzURO2KqEZF |
| Name |
Fumaric acid, 3-heptyl propyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
256.167459249 u |
| Formula |
C14H24O4 |
| InChI |
InChI=1S/C14H24O4/c1-4-7-8-12(6-3)18-14(16)10-9-13(15)17-11-5-2/h9-10,12H,4-8,11H2,1-3H3/b10-9+ |
| InChIKey |
WRPCOPQOIPNZGI-MDZDMXLPSA-N |
| Molecular Weight |
256.342 g/mol |
| SMILES |
C(OC(CC)CCCC)(\C=C\C(OCCC)=O)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.983177 |
