| SpectraBase Compound ID | 3lPx6VEH0wP |
|---|---|
| InChI | InChI=1S/C12H12O2/c1-2-3-9-11(12(13)14)10-7-5-4-6-8-10/h4-8,11H,9H2,1H3,(H,13,14) |
| InChIKey | CFIPPYCTQSMIIF-UHFFFAOYSA-N |
| Mol Weight | 188.23 g/mol |
| Molecular Formula | C12H12O2 |
| Exact Mass | 188.08373 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | Lkz5D66vnuZ |
|---|---|
| Name | 2-Phenyl-4-hexynoic acid |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 188.083729624 u |
| Formula | C12H12O2 |
| InChI | InChI=1S/C12H12O2/c1-2-3-9-11(12(13)14)10-7-5-4-6-8-10/h4-8,11H,9H2,1H3,(H,13,14) |
| InChIKey | CFIPPYCTQSMIIF-UHFFFAOYSA-N |
| Molecular Weight | 188.226 g/mol |
| SMILES | C(C(C=1C=CC=CC1)CC#CC)(=O)O |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.932998 |