| SpectraBase Compound ID | HXFE5ZeDVBP |
|---|---|
| InChI | InChI=1S/C9H18O/c1-7(2)5-8(3)6-9(4)10/h7-8H,5-6H2,1-4H3 |
| InChIKey | YXFDTUKUWNQPFV-UHFFFAOYSA-N |
| Mol Weight | 142.24 g/mol |
| Molecular Formula | C9H18O |
| Exact Mass | 142.135765 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 9kuwEbMPrP9 |
|---|---|
| Name | 2-Heptanone, 4,6-dimethyl- |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 142.135765199 u |
| Formula | C9H18O |
| InChI | InChI=1S/C9H18O/c1-7(2)5-8(3)6-9(4)10/h7-8H,5-6H2,1-4H3 |
| InChIKey | YXFDTUKUWNQPFV-UHFFFAOYSA-N |
| Molecular Weight | 142.242 g/mol |
| SMILES | C(C)(CC(C)CC(=O)C)C |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.96504 |