| SpectraBase Compound ID | 5NlZki18IeN |
|---|---|
| InChI | InChI=1S/C8H12O3/c1-6(9)3-4-8(11)5-7(2)10/h3-5H2,1-2H3 |
| InChIKey | AIVJKJUUXMUBEG-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 | 5nH7YYCei5i |
|---|---|
| Name | 2,4,7-Octanetrione |
| 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/c1-6(9)3-4-8(11)5-7(2)10/h3-5H2,1-2H3 |
| InChIKey | AIVJKJUUXMUBEG-UHFFFAOYSA-N |
| Molecular Weight | 156.181 g/mol |
| SMILES | CC(CC(CCC(C)=O)=O)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.973323 |