| SpectraBase Compound ID | FEEMIs7PD7q |
|---|---|
| InChI | InChI=1S/C8H14O3/c1-6(2)4-7(9)5-8(10)11-3/h6H,4-5H2,1-3H3 |
| InChIKey | WUGKTJAKSVEAFG-UHFFFAOYSA-N |
| Mol Weight | 158.2 g/mol |
| Molecular Formula | C8H14O3 |
| Exact Mass | 158.094294 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 5cTd27PoRCX |
|---|---|
| Name | Hexanoic acid, 5-methyl-3-oxo-, methyl ester |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 158.094294308 u |
| Formula | C8H14O3 |
| InChI | InChI=1S/C8H14O3/c1-6(2)4-7(9)5-8(10)11-3/h6H,4-5H2,1-3H3 |
| InChIKey | WUGKTJAKSVEAFG-UHFFFAOYSA-N |
| Molecular Weight | 158.197 g/mol |
| SMILES | C(C(CC(C)C)=O)C(OC)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.944304 |