| SpectraBase Compound ID | Iihmqe1UVhZ |
|---|---|
| InChI | InChI=1S/C7H10O3/c1-5(8)3-4-7(10)6(2)9/h3-4H2,1-2H3 |
| InChIKey | XDJAUXXWCBLXGT-UHFFFAOYSA-N |
| Mol Weight | 142.15 g/mol |
| Molecular Formula | C7H10O3 |
| Exact Mass | 142.062994 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 2QOfkHKiwPn |
|---|---|
| Name | 2,3,6-Heptanetrione |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 142.062994179 u |
| Formula | C7H10O3 |
| InChI | InChI=1S/C7H10O3/c1-5(8)3-4-7(10)6(2)9/h3-4H2,1-2H3 |
| InChIKey | XDJAUXXWCBLXGT-UHFFFAOYSA-N |
| SMILES | C(C(=O)C)(=O)CCC(=O)C |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.943398 |