| SpectraBase Compound ID | 5YLdn67CaRF |
|---|---|
| InChI | InChI=1S/C7H12O/c1-3-5-6-7(8)4-2/h4H,2-3,5-6H2,1H3 |
| InChIKey | OYLCUJRJCUXQBQ-UHFFFAOYSA-N |
| Mol Weight | 112.17 g/mol |
| Molecular Formula | C7H12O |
| Exact Mass | 112.088815 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | IP7uhhQ3MEr |
|---|---|
| Name | Hept-1-en-3-one |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 112.088815005 u |
| Formula | C7H12O |
| InChI | InChI=1S/C7H12O/c1-3-5-6-7(8)4-2/h4H,2-3,5-6H2,1H3 |
| InChIKey | OYLCUJRJCUXQBQ-UHFFFAOYSA-N |
| Molecular Weight | 112.172 g/mol |
| SMILES | C(=O)(C=C)CCCC |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.891778 |