| SpectraBase Compound ID | EznMmq1X1Pg |
|---|---|
| InChI | InChI=1S/C9H9NO3/c11-7-1-2-8-3-5-9(6-4-8)10(12)13/h3-7H,1-2H2 |
| InChIKey | XEVAHIITWCRKEB-UHFFFAOYSA-N |
| Mol Weight | 179.17 g/mol |
| Molecular Formula | C9H9NO3 |
| Exact Mass | 179.058243 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | IgSW5v1Jy2A |
|---|---|
| Name | 3-(4-Nitrophenyl)propanal |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 179.058243151 u |
| Formula | C9H9NO3 |
| InChI | InChI=1S/C9H9NO3/c11-7-1-2-8-3-5-9(6-4-8)10(12)13/h3-7H,1-2H2 |
| InChIKey | XEVAHIITWCRKEB-UHFFFAOYSA-N |
| Molecular Weight | 179.175 g/mol |
| SMILES | C1(N(=O)=O)=CC=C(C=C1)CCC=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.950033 |