| SpectraBase Compound ID | 5zSIxtEngzj |
|---|---|
| InChI | InChI=1S/C12H12O/c1-11(13)7-5-6-10-12-8-3-2-4-9-12/h2-4,8-9H,5,7H2,1H3 |
| InChIKey | PIKFFDHAWAQMQK-UHFFFAOYSA-N |
| Mol Weight | 172.23 g/mol |
| Molecular Formula | C12H12O |
| Exact Mass | 172.088815 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | EYbvRAvXeSM |
|---|---|
| Name | 6-Phenylhex-5-yn-2-one |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 172.088815005 u |
| Formula | C12H12O |
| InChI | InChI=1S/C12H12O/c1-11(13)7-5-6-10-12-8-3-2-4-9-12/h2-4,8-9H,5,7H2,1H3 |
| InChIKey | PIKFFDHAWAQMQK-UHFFFAOYSA-N |
| Molecular Weight | 172.227 g/mol |
| SMILES | C(=O)(C)CCC#CC1=CC=CC=C1 |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.900501 |