| SpectraBase Compound ID | 74ExaNypfKt |
|---|---|
| InChI | InChI=1S/C6H9BrO/c1-3-6(2,8)4-5-7/h8H,3H2,1-2H3 |
| InChIKey | KGKSTPKEAQNJJD-UHFFFAOYSA-N |
| Mol Weight | 177.04 g/mol |
| Molecular Formula | C6H9BrO |
| Exact Mass | 175.983678 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | DlQOn5QMEM1 |
|---|---|
| Name | 1-Bromo-3-methyl-1-pentyn-3-ol |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 175.983677909 u |
| Formula | C6H9BrO |
| InChI | InChI=1S/C6H9BrO/c1-3-6(2,8)4-5-7/h8H,3H2,1-2H3 |
| InChIKey | KGKSTPKEAQNJJD-UHFFFAOYSA-N |
| Molecular Weight | 177.041 g/mol |
| SMILES | C(#CC(CC)(O)C)Br |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.878257 |