| SpectraBase Compound ID | LGpBIxDbaNF |
|---|---|
| InChI | InChI=1S/C8H12O3/c1-5(9)4-8(11)6(2)7(3)10/h6H,4H2,1-3H3 |
| InChIKey | ZVILAOJNAIFWSP-UHFFFAOYSA-N |
| Mol Weight | 156.18 g/mol |
| Molecular Formula | C8H12O3 |
| Exact Mass | 156.078644 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | DrLo0srUipy |
|---|---|
| Name | 2,4,6-Heptanetrione, 3-methyl- |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 156.078644243 u |
| Formula | C8H12O3 |
| InChI | InChI=1S/C8H12O3/c1-5(9)4-8(11)6(2)7(3)10/h6H,4H2,1-3H3 |
| InChIKey | ZVILAOJNAIFWSP-UHFFFAOYSA-N |
| Molecular Weight | 156.181 g/mol |
| SMILES | C(C(C(=O)C)C)(CC(=O)C)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.988926 |