| SpectraBase Compound ID | EShVZFJOGUB |
|---|---|
| InChI | InChI=1S/C6H8O2/c1-5(3-4-7)6(2)8/h3-4H,1-2H3/b5-3+ |
| InChIKey | PEBMIJGMJUFNQE-HWKANZROSA-N |
| Mol Weight | 112.13 g/mol |
| Molecular Formula | C6H8O2 |
| Exact Mass | 112.052429 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | DZkxDi89lP0 |
|---|---|
| Name | (E)-3-Methyl-4-oxidanylidene-pent-2-enal |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 112.052429496 u |
| Formula | C6H8O2 |
| InChI | InChI=1S/C6H8O2/c1-5(3-4-7)6(2)8/h3-4H,1-2H3/b5-3+ |
| InChIKey | PEBMIJGMJUFNQE-HWKANZROSA-N |
| Molecular Weight | 112.128 g/mol |
| SMILES | C(\C(=C\C=O)C)(=O)C |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.867118 |