| SpectraBase Compound ID | D6bQyLyMw9r |
|---|---|
| InChI | InChI=1S/C7H14O/c1-6(2)4-7(3)5-8/h5-7H,4H2,1-3H3 |
| InChIKey | GPTMCJMLSOIYGU-UHFFFAOYSA-N |
| Mol Weight | 114.19 g/mol |
| Molecular Formula | C7H14O |
| Exact Mass | 114.104465 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | FuorneN4ryU |
|---|---|
| Name | Pentanal, 2,4-dimethyl- |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 114.104465070 u |
| Formula | C7H14O |
| InChI | InChI=1S/C7H14O/c1-6(2)4-7(3)5-8/h5-7H,4H2,1-3H3 |
| InChIKey | GPTMCJMLSOIYGU-UHFFFAOYSA-N |
| Molecular Weight | 114.188 g/mol |
| SMILES | C(C(C=O)C)C(C)C |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.974262 |