| SpectraBase Compound ID | K7dcDWZjBBm |
|---|---|
| InChI | InChI=1S/C21H39NO3/c1-3-5-7-9-11-13-20(23)22-16-14-19(15-17-22)21(24)25-18-12-10-8-6-4-2/h19H,3-18H2,1-2H3 |
| InChIKey | BHNSEFJVQJSSRT-UHFFFAOYSA-N |
| Mol Weight | 353.5 g/mol |
| Molecular Formula | C21H39NO3 |
| Exact Mass | 353.292994 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 4zQGmephH5Q |
|---|---|
| Name | Isonipecotic acid, N-(octanoyl)-, heptyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 353.292994117 u |
| Formula | C21H39NO3 |
| InChI | InChI=1S/C21H39NO3/c1-3-5-7-9-11-13-20(23)22-16-14-19(15-17-22)21(24)25-18-12-10-8-6-4-2/h19H,3-18H2,1-2H3 |
| InChIKey | BHNSEFJVQJSSRT-UHFFFAOYSA-N |
| Molecular Weight | 353.547 g/mol |
| SMILES | C(CCCC(N1CCC(C(OCCCCCCC)=O)CC1)=O)CCC |