| SpectraBase Spectrum ID |
CEAHDbxNHV0 |
| Name |
Fumaric acid, ethyl 3-heptyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
242.151809184 u |
| Formula |
C13H22O4 |
| InChI |
InChI=1S/C13H22O4/c1-4-7-8-11(5-2)17-13(15)10-9-12(14)16-6-3/h9-11H,4-8H2,1-3H3/b10-9+ |
| InChIKey |
MXJFIXKMCXINGU-MDZDMXLPSA-N |
| Molecular Weight |
242.315 g/mol |
| SMILES |
C(OC(CC)CCCC)(\C=C\C(OCC)=O)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.929926 |
