| SpectraBase Compound ID | KCK8Oxb1bao |
|---|---|
| InChI | InChI=1S/C6H11NO3/c1-3-6(7(9)10)4-5(2)8/h6H,3-4H2,1-2H3 |
| InChIKey | TWWBOSGSSRBJIM-UHFFFAOYSA-N |
| Mol Weight | 145.16 g/mol |
| Molecular Formula | C6H11NO3 |
| Exact Mass | 145.073893 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | LBYRY9Fs8O1 |
|---|---|
| Name | 4-Nitrohexan-2-one |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 145.073893215 u |
| Formula | C6H11NO3 |
| InChI | InChI=1S/C6H11NO3/c1-3-6(7(9)10)4-5(2)8/h6H,3-4H2,1-2H3 |
| InChIKey | TWWBOSGSSRBJIM-UHFFFAOYSA-N |
| SMILES | C(N(=O)=O)(CC(=O)C)CC |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.925178 |