| SpectraBase Spectrum ID |
9haJGMBgZki |
| Name |
Fumaric acid, 3-hexyl propyl 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/c1-4-7-11(6-3)17-13(15)9-8-12(14)16-10-5-2/h8-9,11H,4-7,10H2,1-3H3/b9-8+ |
| InChIKey |
UAFYHYHRVGCHIV-CMDGGOBGSA-N |
| Molecular Weight |
242.315 g/mol |
| SMILES |
C(OC(CC)CCC)(\C=C\C(OCCC)=O)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.98871 |
