| SpectraBase Compound ID | 6OF5IeYuIQr |
|---|---|
| InChI | InChI=1S/C7H12O/c1-4-5-7(2,3)6-8/h4,6H,1,5H2,2-3H3 |
| InChIKey | DXSDIWHOOOBQTJ-UHFFFAOYSA-N |
| Mol Weight | 112.17 g/mol |
| Molecular Formula | C7H12O |
| Exact Mass | 112.088815 g/mol |
Raman Spectrum
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| SpectraBase Spectrum ID | 4alR3YY4EzH |
|---|---|
| Name | 2,2-Dimethyl-4-pentenal |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 112.088815005 u |
| Formula | C7H12O |
| InChI | InChI=1S/C7H12O/c1-4-5-7(2,3)6-8/h4,6H,1,5H2,2-3H3 |
| InChIKey | DXSDIWHOOOBQTJ-UHFFFAOYSA-N |
| Molecular Weight | 112.172 g/mol |
| SMILES | CC(C=O)(CC=C)C |
| Spectrum/Structure Validation Score (Raman) | 0.956715 |