| SpectraBase Compound ID | 9j1QD1DihvD |
|---|---|
| InChI | InChI=1S/C8H16O/c1-4-7(2)5-6-8(3)9/h7H,4-6H2,1-3H3 |
| InChIKey | WYDAUGNQLUXTFB-UHFFFAOYSA-N |
| Mol Weight | 128.21 g/mol |
| Molecular Formula | C8H16O |
| Exact Mass | 128.120115 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 9dV5fvXC9zQ |
|---|---|
| Name | 2-Heptanone, 5-methyl- |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 128.120115134 u |
| Formula | C8H16O |
| InChI | InChI=1S/C8H16O/c1-4-7(2)5-6-8(3)9/h7H,4-6H2,1-3H3 |
| InChIKey | WYDAUGNQLUXTFB-UHFFFAOYSA-N |
| Molecular Weight | 128.215 g/mol |
| SMILES | C(C(CC)C)CC(C)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.986651 |