| SpectraBase Compound ID | 9ISQWzeGOzR |
|---|---|
| InChI | InChI=1S/C9H8O3/c1-12-9(11)8-5-3-2-4-7(8)6-10/h2-6H,1H3 |
| InChIKey | YRMODRRGEUGHTF-UHFFFAOYSA-N |
| Mol Weight | 164.16 g/mol |
| Molecular Formula | C9H8O3 |
| Exact Mass | 164.047344 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | AxivzDlz7Nc |
|---|---|
| Name | Benzoic acid, 2-formyl-, methyl ester |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 164.047344115 u |
| Formula | C9H8O3 |
| InChI | InChI=1S/C9H8O3/c1-12-9(11)8-5-3-2-4-7(8)6-10/h2-6H,1H3 |
| InChIKey | YRMODRRGEUGHTF-UHFFFAOYSA-N |
| Molecular Weight | 164.160 g/mol |
| SMILES | C(OC)(=O)C1=C(C=O)C=CC=C1 |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.954137 |