| SpectraBase Spectrum ID |
D6MtKfXsFzg |
| Name |
Fumaric acid, isobutyl 2-pentyl 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/c1-5-6-11(4)17-13(15)8-7-12(14)16-9-10(2)3/h7-8,10-11H,5-6,9H2,1-4H3/b8-7+ |
| InChIKey |
QRHUREQOFIRTNX-BQYQJAHWSA-N |
| Molecular Weight |
242.315 g/mol |
| SMILES |
C(\C=C\C(OCC(C)C)=O)(OC(CCC)C)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.980436 |
