| SpectraBase Compound ID | IWeVTljXtUK |
|---|---|
| InChI | InChI=1S/C9H13NO3/c1-3-13-9(12)8(7(2)11)5-4-6-10/h8H,3-5H2,1-2H3 |
| InChIKey | JFQTXHMZBZRXET-UHFFFAOYSA-N |
| Mol Weight | 183.21 g/mol |
| Molecular Formula | C9H13NO3 |
| Exact Mass | 183.089543 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | A1sRlxxPFJb |
|---|---|
| Name | Ethyl 2-acetyl-4-cyanobutanoate |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 183.089543280 u |
| Formula | C9H13NO3 |
| InChI | InChI=1S/C9H13NO3/c1-3-13-9(12)8(7(2)11)5-4-6-10/h8H,3-5H2,1-2H3 |
| InChIKey | JFQTXHMZBZRXET-UHFFFAOYSA-N |
| Molecular Weight | 183.207 g/mol |
| SMILES | C(#N)CCC(C(OCC)=O)C(C)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.980539 |