| SpectraBase Compound ID | 3k0m4sKuDe |
|---|---|
| InChI | InChI=1S/C9H13BrO3/c1-4-6-9(10,7(3)11)8(12)13-5-2/h4H,1,5-6H2,2-3H3 |
| InChIKey | XNVWOKKZZGZDQR-UHFFFAOYSA-N |
| Mol Weight | 249.1 g/mol |
| Molecular Formula | C9H13BrO3 |
| Exact Mass | 248.004807 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | I0Nez6TVVzx |
|---|---|
| Name | 2-Acetyl-2-bromo-4-pentenoic acid ethyl ester |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 248.004807276 u |
| Formula | C9H13BrO3 |
| InChI | InChI=1S/C9H13BrO3/c1-4-6-9(10,7(3)11)8(12)13-5-2/h4H,1,5-6H2,2-3H3 |
| InChIKey | XNVWOKKZZGZDQR-UHFFFAOYSA-N |
| Molecular Weight | 249.104 g/mol |
| SMILES | C(C(=O)OCC)(C(=O)C)(Br)CC=C |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.833531 |