| SpectraBase Compound ID | 3fTRsA6PQHn |
|---|---|
| InChI | InChI=1S/C12H16O/c1-12(2,3)8-7-10-5-4-6-11(13)9-10/h9H,4-6H2,1-3H3 |
| InChIKey | IFJLLVWXBNDZHK-UHFFFAOYSA-N |
| Mol Weight | 176.26 g/mol |
| Molecular Formula | C12H16O |
| Exact Mass | 176.120115 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 7mZE48owjrV |
|---|---|
| Name | 2-Cyclohexen-1-one, 3-(3,3-dimethyl-1-butynyl)- |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 176.120115134 u |
| Formula | C12H16O |
| InChI | InChI=1S/C12H16O/c1-12(2,3)8-7-10-5-4-6-11(13)9-10/h9H,4-6H2,1-3H3 |
| InChIKey | IFJLLVWXBNDZHK-UHFFFAOYSA-N |
| Molecular Weight | 176.259 g/mol |
| SMILES | C(#CC(C)(C)C)C1=CC(=O)CCC1 |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.851994 |