| SpectraBase Spectrum ID |
2ANin2EFsPO |
| Name |
Fumaric acid, 6-ethyloct-3-yl propyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
298.214409442 u |
| Formula |
C17H30O4 |
| InChI |
InChI=1S/C17H30O4/c1-5-13-20-16(18)11-12-17(19)21-15(8-4)10-9-14(6-2)7-3/h11-12,14-15H,5-10,13H2,1-4H3/b12-11+ |
| InChIKey |
PFOHKHINXFHDMT-VAWYXSNFSA-N |
| SMILES |
C(\C=C\C(OC(CCC(CC)CC)CC)=O)(OCCC)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.98358 |
