| SpectraBase Compound ID | 4Y9dmOmF0Q5 |
|---|---|
| InChI | InChI=1S/C5H9BrO2/c1-5(2,6)3-4(7)8/h3H2,1-2H3,(H,7,8) |
| InChIKey | IEVAKUCVZWTRHQ-UHFFFAOYSA-N |
| Mol Weight | 181.03 g/mol |
| Molecular Formula | C5H9BrO2 |
| Exact Mass | 179.978593 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | I2w9Lx73iSg |
|---|---|
| Name | Butanoic acid, 3-bromo-3-methyl- |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 179.978592528 u |
| Formula | C5H9BrO2 |
| InChI | InChI=1S/C5H9BrO2/c1-5(2,6)3-4(7)8/h3H2,1-2H3,(H,7,8) |
| InChIKey | IEVAKUCVZWTRHQ-UHFFFAOYSA-N |
| Molecular Weight | 181.029 g/mol |
| SMILES | C(C)(C)(Br)CC(=O)O |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.95852 |