| SpectraBase Compound ID | 6dJjJ8fzzcn |
|---|---|
| InChI | InChI=1S/C8H9BrO/c1-8(2)4-3-7(10)6(9)5-8/h3-5H,1-2H3 |
| InChIKey | NSWDOTUYCOIJPE-UHFFFAOYSA-N |
| Mol Weight | 201.06 g/mol |
| Molecular Formula | C8H9BrO |
| Exact Mass | 199.983678 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | BlUV8RDfbrl |
|---|---|
| Name | 2,5-Cyclohexadien-1-one, 2-bromo-4,4-dimethyl- |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 199.983677909 u |
| Formula | C8H9BrO |
| InChI | InChI=1S/C8H9BrO/c1-8(2)4-3-7(10)6(9)5-8/h3-5H,1-2H3 |
| InChIKey | NSWDOTUYCOIJPE-UHFFFAOYSA-N |
| Molecular Weight | 201.063 g/mol |
| SMILES | C1(C=CC(C(=C1)Br)=O)(C)C |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.967094 |