| SpectraBase Compound ID | 96GCDlVGwVZ |
|---|---|
| InChI | InChI=1S/C6H9NO2/c1-5(4-7)3-6(8)9-2/h5H,3H2,1-2H3 |
| InChIKey | IEMPSQXUZSEHEN-UHFFFAOYSA-N |
| Mol Weight | 127.14 g/mol |
| Molecular Formula | C6H9NO2 |
| Exact Mass | 127.063329 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 5V5ZxgkiDa1 |
|---|---|
| Name | Methyl 3-cyanobutanoate |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 127.063328532 u |
| Formula | C6H9NO2 |
| InChI | InChI=1S/C6H9NO2/c1-5(4-7)3-6(8)9-2/h5H,3H2,1-2H3 |
| InChIKey | IEMPSQXUZSEHEN-UHFFFAOYSA-N |
| Molecular Weight | 127.143 g/mol |
| SMILES | C(CC(C)C#N)(=O)OC |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.890304 |