| SpectraBase Compound ID | Iapb9vCyT7c |
|---|---|
| InChI | InChI=1S/C7H12O/c1-3-4-5-6-7(2)8/h3-4H,5-6H2,1-2H3/b4-3+ |
| InChIKey | RTYRONIMTRDBLT-ONEGZZNKSA-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 | LdhCzATHKUy |
|---|---|
| Name | Trans-5-hepten-2-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/c1-3-4-5-6-7(2)8/h3-4H,5-6H2,1-2H3/b4-3+ |
| InChIKey | RTYRONIMTRDBLT-ONEGZZNKSA-N |
| Molecular Weight | 112.172 g/mol |
| SMILES | C\C=C\CCC(=O)C |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.987908 |