| SpectraBase Compound ID | 2xZx0e09mgq |
|---|---|
| InChI | InChI=1S/C12H22O2/c1-4-6-7-9-12(14)11(8-5-2)10(3)13/h11H,4-9H2,1-3H3 |
| InChIKey | VNEYOWRODFMBOV-UHFFFAOYSA-N |
| Mol Weight | 198.31 g/mol |
| Molecular Formula | C12H22O2 |
| Exact Mass | 198.16198 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | LuKCVzHqAO8 |
|---|---|
| Name | 2,4-Nonanedione, 3-propyl- |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 198.161979946 u |
| Formula | C12H22O2 |
| InChI | InChI=1S/C12H22O2/c1-4-6-7-9-12(14)11(8-5-2)10(3)13/h11H,4-9H2,1-3H3 |
| InChIKey | VNEYOWRODFMBOV-UHFFFAOYSA-N |
| Molecular Weight | 198.306 g/mol |
| SMILES | C(C(=O)C)(C(=O)CCCCC)CCC |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.954838 |