| SpectraBase Compound ID | Hd0MMVjbZ2L |
|---|---|
| InChI | InChI=1S/C11H13N/c1-9-5-3-4-6-11(9)10(2)7-8-12/h3-6,10H,7H2,1-2H3 |
| InChIKey | GLIZPIJJFYOBOG-UHFFFAOYSA-N |
| Mol Weight | 159.23 g/mol |
| Molecular Formula | C11H13N |
| Exact Mass | 159.104799 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | BdOO3wMzcFq |
|---|---|
| Name | 3-(o-Tolyl)butanenitrile |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 159.104799423 u |
| Formula | C11H13N |
| InChI | InChI=1S/C11H13N/c1-9-5-3-4-6-11(9)10(2)7-8-12/h3-6,10H,7H2,1-2H3 |
| InChIKey | GLIZPIJJFYOBOG-UHFFFAOYSA-N |
| Molecular Weight | 159.232 g/mol |
| SMILES | C=1C=C(C(CC#N)C)C(=CC1)C |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.952165 |