| SpectraBase Compound ID | BAVQSwCOup2 |
|---|---|
| InChI | InChI=1S/C7H12O3/c1-3-4-5-6(8)7(9)10-2/h3-5H2,1-2H3 |
| InChIKey | GJIQBFATAJWGCL-UHFFFAOYSA-N |
| Mol Weight | 144.17 g/mol |
| Molecular Formula | C7H12O3 |
| Exact Mass | 144.078644 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 5LJO7DeifNA |
|---|---|
| Name | Hexanoic acid, 2-oxo-, methyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 144.078644243 u |
| Formula | C7H12O3 |
| InChI | InChI=1S/C7H12O3/c1-3-4-5-6(8)7(9)10-2/h3-5H2,1-2H3 |
| InChIKey | GJIQBFATAJWGCL-UHFFFAOYSA-N |
| SMILES | C(=O)(CCCC)C(OC)=O |