| SpectraBase Compound ID | 2fElqwUKOo2 |
|---|---|
| InChI | InChI=1S/C9H18O2/c1-4-8(3)6-7-9(10)11-5-2/h8H,4-7H2,1-3H3 |
| InChIKey | XLBBXJVJKKWJTQ-UHFFFAOYSA-N |
| Mol Weight | 158.24 g/mol |
| Molecular Formula | C9H18O2 |
| Exact Mass | 158.13068 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 4RLsqrPHTHN |
|---|---|
| Name | 4-Methylhexanoic acid ethyl ester |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 158.130679818 u |
| Formula | C9H18O2 |
| InChI | InChI=1S/C9H18O2/c1-4-8(3)6-7-9(10)11-5-2/h8H,4-7H2,1-3H3 |
| InChIKey | XLBBXJVJKKWJTQ-UHFFFAOYSA-N |
| Molecular Weight | 158.241 g/mol |
| SMILES | C(=O)(CCC(CC)C)OCC |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.967422 |