| SpectraBase Compound ID | 7kmlC8B8NDZ |
|---|---|
| InChI | InChI=1S/C7H6O/c1-3-5-7(8)6-4-2/h1-2H3 |
| InChIKey | UBXCIYAIGASSIT-UHFFFAOYSA-N |
| Mol Weight | 106.12 g/mol |
| Molecular Formula | C7H6O |
| Exact Mass | 106.041865 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 44bkyItssEl |
|---|---|
| Name | 2,5-Heptadiyn-4-one |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 106.041864812 u |
| Formula | C7H6O |
| InChI | InChI=1S/C7H6O/c1-3-5-7(8)6-4-2/h1-2H3 |
| InChIKey | UBXCIYAIGASSIT-UHFFFAOYSA-N |
| Molecular Weight | 106.124 g/mol |
| SMILES | CC#CC(=O)C#CC |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.930516 |