| SpectraBase Compound ID | ikyqBTghr9 |
|---|---|
| InChI | InChI=1S/C6H12O/c1-6(2)4-3-5-7/h5-6H,3-4H2,1-2H3 |
| InChIKey | JGEGJYXHCFUMJF-UHFFFAOYSA-N |
| Mol Weight | 100.16 g/mol |
| Molecular Formula | C6H12O |
| Exact Mass | 100.088815 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 1XoW6aVNGpR |
|---|---|
| Name | 4-Methylpentanal |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 100.088815005 u |
| Formula | C6H12O |
| InChI | InChI=1S/C6H12O/c1-6(2)4-3-5-7/h5-6H,3-4H2,1-2H3 |
| InChIKey | JGEGJYXHCFUMJF-UHFFFAOYSA-N |
| Molecular Weight | 100.161 g/mol |
| SMILES | C(C(C)C)CC=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.970667 |