| SpectraBase Compound ID | 7OkCxGJ0jAY |
|---|---|
| InChI | InChI=1S/C11H14O2/c1-11(2,3)9-6-4-5-8(7-9)10(12)13/h4-7H,1-3H3,(H,12,13) |
| InChIKey | PWEJHEZAHNQSHP-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 | MiVCMIsbH1 |
|---|---|
| Name | 3-Tert-butylbenzoic acid |
| 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/c1-11(2,3)9-6-4-5-8(7-9)10(12)13/h4-7H,1-3H3,(H,12,13) |
| InChIKey | PWEJHEZAHNQSHP-UHFFFAOYSA-N |
| Molecular Weight | 178.231 g/mol |
| SMILES | C(O)(=O)C1=CC(=CC=C1)C(C)(C)C |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.878291 |