| SpectraBase Compound ID | 3p9OjIWxJPC |
|---|---|
| InChI | InChI=1S/C7H12O3/c1-6(9)5-7(10)3-2-4-8/h8H,2-5H2,1H3 |
| InChIKey | PVOGAQUJPPPZRF-UHFFFAOYSA-N |
| Mol Weight | 144.17 g/mol |
| Molecular Formula | C7H12O3 |
| Exact Mass | 144.078644 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | FuhCJAQdOl3 |
|---|---|
| Name | 4,6-Diketo-1-heptanol |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 144.078644243 u |
| Formula | C7H12O3 |
| InChI | InChI=1S/C7H12O3/c1-6(9)5-7(10)3-2-4-8/h8H,2-5H2,1H3 |
| InChIKey | PVOGAQUJPPPZRF-UHFFFAOYSA-N |
| SMILES | CC(=O)CC(=O)CCCO |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.982286 |