| SpectraBase Compound ID | Krjhg1ZFDaB |
|---|---|
| InChI | InChI=1S/C8H12O/c1-3-8(4-2)6-5-7-9/h7-8H,3-4H2,1-2H3 |
| InChIKey | XZYAPQCJDYFPBN-UHFFFAOYSA-N |
| Mol Weight | 124.18 g/mol |
| Molecular Formula | C8H12O |
| Exact Mass | 124.088815 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 1KHFargTOhr |
|---|---|
| Name | 4-Ethyl-2-hexynal |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 124.088815005 u |
| Formula | C8H12O |
| InChI | InChI=1S/C8H12O/c1-3-8(4-2)6-5-7-9/h7-8H,3-4H2,1-2H3 |
| InChIKey | XZYAPQCJDYFPBN-UHFFFAOYSA-N |
| Molecular Weight | 124.183 g/mol |
| SMILES | C(C(CC)CC)#CC=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.801262 |