| SpectraBase Compound ID | BYSGtKXClpa |
|---|---|
| InChI | InChI=1S/C11H14O2/c1-3-9-5-7-10(8-6-9)11(12)13-4-2/h5-8H,3-4H2,1-2H3 |
| InChIKey | ZPUKPAPWEWUPTC-UHFFFAOYSA-N |
| Mol Weight | 178.23 g/mol |
| Molecular Formula | C11H14O2 |
| Exact Mass | 178.09938 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | FHElqEyB6wv |
|---|---|
| Name | 4-Ethylbenzoic acid, ethyl ester |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 178.099379689 u |
| Formula | C11H14O2 |
| InChI | InChI=1S/C11H14O2/c1-3-9-5-7-10(8-6-9)11(12)13-4-2/h5-8H,3-4H2,1-2H3 |
| InChIKey | ZPUKPAPWEWUPTC-UHFFFAOYSA-N |
| Molecular Weight | 178.231 g/mol |
| SMILES | C(=O)(OCC)C1=CC=C(CC)C=C1 |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.846887 |