| SpectraBase Compound ID | 1GrjYmpVoLs |
|---|---|
| InChI | InChI=1S/C17H31NO4/c1-4-5-12-22-17(20)18-10-8-15(9-11-18)16(19)21-13-6-7-14(2)3/h14-15H,4-13H2,1-3H3 |
| InChIKey | DNKBPBFVYXZEJW-UHFFFAOYSA-N |
| Mol Weight | 313.44 g/mol |
| Molecular Formula | C17H31NO4 |
| Exact Mass | 313.225308 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | AdMgBEcV6tF |
|---|---|
| Name | Isonipecotic acid, N-butoxycarbonyl-, isohexyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 313.225308478 u |
| Formula | C17H31NO4 |
| InChI | InChI=1S/C17H31NO4/c1-4-5-12-22-17(20)18-10-8-15(9-11-18)16(19)21-13-6-7-14(2)3/h14-15H,4-13H2,1-3H3 |
| InChIKey | DNKBPBFVYXZEJW-UHFFFAOYSA-N |
| Molecular Weight | 313.438 g/mol |
| SMILES | C1N(CCC(C1)C(OCCCC(C)C)=O)C(=O)OCCCC |