| SpectraBase Compound ID | 4BVOCyOVFt |
|---|---|
| InChI | InChI=1S/C7H12O/c1-2-3-4-5-6-7-8/h2-3,7H,4-6H2,1H3/b3-2+ |
| InChIKey | UDOAKURRCZMWOJ-NSCUHMNNSA-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 | FS1tyJbwIvv |
|---|---|
| Name | (E)-5-Heptenal |
| 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/c1-2-3-4-5-6-7-8/h2-3,7H,4-6H2,1H3/b3-2+ |
| InChIKey | UDOAKURRCZMWOJ-NSCUHMNNSA-N |
| Molecular Weight | 112.172 g/mol |
| SMILES | C(\C=C\C)CCC=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.922717 |