| SpectraBase Compound ID | KTKchEOuFaB |
|---|---|
| InChI | InChI=1S/C8H8O4/c9-4-2-1-3-7-8(10)12-6-5-11-7/h1-4H,5-6H2/b2-1+,7-3+ |
| InChIKey | MXLHMWSVESABKZ-WMWQKROPSA-N |
| Mol Weight | 168.15 g/mol |
| Molecular Formula | C8H8O4 |
| Exact Mass | 168.042259 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | DZfB2fj4Yu8 |
|---|---|
| Name | (2E,4E)-4-(3-oxo-1,4-Dioxan-2-ylidene)but-2-enal |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 168.042258734 u |
| Formula | C8H8O4 |
| InChI | InChI=1S/C8H8O4/c9-4-2-1-3-7-8(10)12-6-5-11-7/h1-4H,5-6H2/b2-1+,7-3+ |
| InChIKey | MXLHMWSVESABKZ-WMWQKROPSA-N |
| Molecular Weight | 168.148 g/mol |
| SMILES | C1(\C(OCCO1)=C/C=C/C=O)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.876864 |