| SpectraBase Spectrum ID |
JBrx5llZhCl |
| Name |
4-Heptenoic acid, 2-acetyl-2-methyl-, ethyl ester, (E)- |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
212.141244501 u |
| Formula |
C12H20O3 |
| InChI |
InChI=1S/C12H20O3/c1-5-7-8-9-12(4,10(3)13)11(14)15-6-2/h7-8H,5-6,9H2,1-4H3/b8-7+ |
| InChIKey |
XLHQPMYBSBWQOR-BQYQJAHWSA-N |
| Molecular Weight |
212.289 g/mol |
| SMILES |
CC(=O)C(C(=O)OCC)(C\C=C\CC)C |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.981057 |
