| SpectraBase Compound ID | 8ORRTIf7GhI |
|---|---|
| InChI | InChI=1S/C12H12O2/c13-12(14)10-6-2-5-9-11-7-3-1-4-8-11/h1,3-4,7-8H,2,5,9H2,(H,13,14) |
| InChIKey | DWKLNORHNSBBGL-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 | IDmYoZeQyOm |
|---|---|
| Name | 6-Phenylhex-2-ynoic 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/c13-12(14)10-6-2-5-9-11-7-3-1-4-8-11/h1,3-4,7-8H,2,5,9H2,(H,13,14) |
| InChIKey | DWKLNORHNSBBGL-UHFFFAOYSA-N |
| Molecular Weight | 188.226 g/mol |
| SMILES | C(C#CCCCC=1C=CC=CC1)(=O)O |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.829806 |