| SpectraBase Compound ID | 47ZIUIX2cVc |
|---|---|
| InChI | InChI=1S/C17H31NO4/c1-13(2)6-5-11-21-16(19)15-7-9-18(10-8-15)17(20)22-12-14(3)4/h13-15H,5-12H2,1-4H3 |
| InChIKey | SEADBZKFPDPYKC-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 | B1BFKG6E5YC |
|---|---|
| Name | Isonipecotic acid, N-isobutoxycarbonyl-, 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/c1-13(2)6-5-11-21-16(19)15-7-9-18(10-8-15)17(20)22-12-14(3)4/h13-15H,5-12H2,1-4H3 |
| InChIKey | SEADBZKFPDPYKC-UHFFFAOYSA-N |
| Molecular Weight | 313.438 g/mol |
| SMILES | C1N(CCC(C1)C(OCCCC(C)C)=O)C(OCC(C)C)=O |