| SpectraBase Compound ID | 2kjCM2JR9A0 |
|---|---|
| InChI | InChI=1S/C6H8O3/c7-5-3-1-2-4-6(8)9-5/h1-4H2 |
| InChIKey | JPSKCQCQZUGWNM-UHFFFAOYSA-N |
| Mol Weight | 128.13 g/mol |
| Molecular Formula | C6H8O3 |
| Exact Mass | 128.047344 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | AKVEb1YFXUN |
|---|---|
| Name | 2,7-Oxepanedione |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 128.047344115 u |
| Formula | C6H8O3 |
| InChI | InChI=1S/C6H8O3/c7-5-3-1-2-4-6(8)9-5/h1-4H2 |
| InChIKey | JPSKCQCQZUGWNM-UHFFFAOYSA-N |
| Molecular Weight | 128.127 g/mol |
| SMILES | C1C(OC(=O)CCC1)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.968185 |