| SpectraBase Compound ID | BvsRLVXu4b8 |
|---|---|
| InChI | InChI=1S/C7H12O/c1-4-7(8)5-6(2)3/h5H,4H2,1-3H3 |
| InChIKey | WNZISGSGRPIJFX-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 | GgRQJ9Rcsis |
|---|---|
| Name | 4-Hexen-3-one, 5-methyl- |
| 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/c1-4-7(8)5-6(2)3/h5H,4H2,1-3H3 |
| InChIKey | WNZISGSGRPIJFX-UHFFFAOYSA-N |
| Molecular Weight | 112.172 g/mol |
| SMILES | C(C(CC)=O)=C(C)C |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.957412 |