| SpectraBase Compound ID | 3v8N7xHtmw6 |
|---|---|
| InChI | InChI=1S/C9H16O3/c1-3-4-5-6-8(10)7-9(11)12-2/h3-7H2,1-2H3 |
| InChIKey | YKLCWZMIZHQGFV-UHFFFAOYSA-N |
| Mol Weight | 172.22 g/mol |
| Molecular Formula | C9H16O3 |
| Exact Mass | 172.109944 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | FaEbr5gJiP9 |
|---|---|
| Name | Octanoic acid, 3-oxo-, methyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 172.109944372 u |
| Formula | C9H16O3 |
| InChI | InChI=1S/C9H16O3/c1-3-4-5-6-8(10)7-9(11)12-2/h3-7H2,1-2H3 |
| InChIKey | YKLCWZMIZHQGFV-UHFFFAOYSA-N |
| Molecular Weight | 172.224 g/mol |
| SMILES | C(C(CCCCC)=O)C(OC)=O |