| SpectraBase Compound ID | LJtgcmkE6Y5 |
|---|---|
| InChI | InChI=1S/C9H20/c1-5-8(4)9(6-2)7-3/h8-9H,5-7H2,1-4H3 |
| InChIKey | OKCRKWVABWILDR-UHFFFAOYSA-N |
| Mol Weight | 128.26 g/mol |
| Molecular Formula | C9H20 |
| Exact Mass | 128.156501 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | Li5RW2lZBCL |
|---|---|
| Name | Hexane, 3-ethyl-4-methyl- |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 128.156500644 u |
| Formula | C9H20 |
| InChI | InChI=1S/C9H20/c1-5-8(4)9(6-2)7-3/h8-9H,5-7H2,1-4H3 |
| InChIKey | OKCRKWVABWILDR-UHFFFAOYSA-N |
| Molecular Weight | 128.259 g/mol |
| SMILES | C(C(CC)CC)(CC)C |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.945338 |