| SpectraBase Compound ID | G8ZeMxtHFCT |
|---|---|
| InChI | InChI=1S/C8H13NO2/c1-3-4-7(2)11-8(10)5-6-9/h7H,3-5H2,1-2H3 |
| InChIKey | HEHJIQQJTZNWNJ-UHFFFAOYSA-N |
| Mol Weight | 155.2 g/mol |
| Molecular Formula | C8H13NO2 |
| Exact Mass | 155.094629 g/mol |
Raman Spectrum
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| SpectraBase Spectrum ID | 7gNamEyGPOe |
|---|---|
| Name | Cyanoacetic acid, 1-methylbutyl ester |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 155.094628661 u |
| Formula | C8H13NO2 |
| InChI | InChI=1S/C8H13NO2/c1-3-4-7(2)11-8(10)5-6-9/h7H,3-5H2,1-2H3 |
| InChIKey | HEHJIQQJTZNWNJ-UHFFFAOYSA-N |
| Molecular Weight | 155.197 g/mol |
| SMILES | C(C#N)C(OC(CCC)C)=O |
| Spectrum/Structure Validation Score (Raman) | 0.720479 |