| SpectraBase Compound ID | 9Jnbg7afMZy |
|---|---|
| InChI | InChI=1S/C21H40O3/c1-4-7-10-13-16-20(22)19(15-12-9-6-3)18-24-21(23)17-14-11-8-5-2/h19H,4-18H2,1-3H3 |
| InChIKey | LNJQLBGLQPKXMT-UHFFFAOYSA-N |
| Mol Weight | 340.5 g/mol |
| Molecular Formula | C21H40O3 |
| Exact Mass | 340.297745 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 1ycgzV8lTah |
|---|---|
| Name | Heptanoic acid 3-oxo-2-pentylnonyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 340.297745145 u |
| Formula | C21H40O3 |
| InChI | InChI=1S/C21H40O3/c1-4-7-10-13-16-20(22)19(15-12-9-6-3)18-24-21(23)17-14-11-8-5-2/h19H,4-18H2,1-3H3 |
| InChIKey | LNJQLBGLQPKXMT-UHFFFAOYSA-N |
| Molecular Weight | 340.548 g/mol |
| SMILES | C(CCCCCC)(=O)OCC(C(CCCCCC)=O)CCCCC |