| SpectraBase Spectrum ID |
CSxX8Y53v9i |
| Name |
Fumaric acid, heptyl 2-methylpentyl 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/c1-4-6-7-8-9-13-20-16(18)11-12-17(19)21-14-15(3)10-5-2/h11-12,15H,4-10,13-14H2,1-3H3/b12-11+ |
| InChIKey |
ODNOMTBXFJOGNC-VAWYXSNFSA-N |
| SMILES |
C(OCC(C)CCC)(\C=C\C(OCCCCCCC)=O)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.969324 |
