| SpectraBase Compound ID | sA6fzcgyER |
|---|---|
| InChI | InChI=1S/C12H13BrO3/c1-2-3-12(15)16-8-11(14)9-4-6-10(13)7-5-9/h4-7H,2-3,8H2,1H3 |
| InChIKey | RALLTEHXOOWFSX-UHFFFAOYSA-N |
| Mol Weight | 285.14 g/mol |
| Molecular Formula | C12H13BrO3 |
| Exact Mass | 284.004807 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | JrDt3AeRt1e |
|---|---|
| Name | Butanoic acid, 2-(4-bromophenyl)-2-oxoethyl ester |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 284.004807276 u |
| Formula | C12H13BrO3 |
| InChI | InChI=1S/C12H13BrO3/c1-2-3-12(15)16-8-11(14)9-4-6-10(13)7-5-9/h4-7H,2-3,8H2,1H3 |
| InChIKey | RALLTEHXOOWFSX-UHFFFAOYSA-N |
| SMILES | C1=C(C=CC(=C1)Br)C(COC(CCC)=O)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.913363 |