| SpectraBase Spectrum ID |
49KgoY9w8RD |
| Name |
Fumaric acid, 2-pentyl propyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
228.136159120 u |
| Formula |
C12H20O4 |
| InChI |
InChI=1S/C12H20O4/c1-4-6-10(3)16-12(14)8-7-11(13)15-9-5-2/h7-8,10H,4-6,9H2,1-3H3/b8-7+ |
| InChIKey |
LJGUZBXMIQGQGR-BQYQJAHWSA-N |
| Molecular Weight |
228.288 g/mol |
| SMILES |
C(\C=C\C(OCCC)=O)(OC(C)CCC)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.981817 |
