| SpectraBase Compound ID | 9JqJPgIhTEp |
|---|---|
| InChI | InChI=1S/C12H20O3/c1-4-6-8-10(7-5-2)11(13)9-12(14)15-3/h5,10H,2,4,6-9H2,1,3H3 |
| InChIKey | NENWIDDAJWKXGF-UHFFFAOYSA-N |
| Mol Weight | 212.29 g/mol |
| Molecular Formula | C12H20O3 |
| Exact Mass | 212.141245 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 955ihISBuVg |
|---|---|
| Name | Octanoic acid, 3-oxo-4-(2-propenyl)-, methyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 212.141244501 u |
| Formula | C12H20O3 |
| InChI | InChI=1S/C12H20O3/c1-4-6-8-10(7-5-2)11(13)9-12(14)15-3/h5,10H,2,4,6-9H2,1,3H3 |
| InChIKey | NENWIDDAJWKXGF-UHFFFAOYSA-N |
| Molecular Weight | 212.289 g/mol |
| SMILES | C(C(CCCC)CC=C)(CC(OC)=O)=O |