| SpectraBase Compound ID | HlIqOAsxMOl |
|---|---|
| InChI | InChI=1S/C19H27NO3/c1-3-5-6-15-7-9-16(10-8-15)18(21)20-13-11-17(12-14-20)19(22)23-4-2/h7-10,17H,3-6,11-14H2,1-2H3 |
| InChIKey | SSTYJBRTGNVXQT-UHFFFAOYSA-N |
| Mol Weight | 317.43 g/mol |
| Molecular Formula | C19H27NO3 |
| Exact Mass | 317.199094 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | APiEW8MtVde |
|---|---|
| Name | Isonipecotic acid, N-(4-butylbenzoyl)-, ethyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 317.199093730 u |
| Formula | C19H27NO3 |
| InChI | InChI=1S/C19H27NO3/c1-3-5-6-15-7-9-16(10-8-15)18(21)20-13-11-17(12-14-20)19(22)23-4-2/h7-10,17H,3-6,11-14H2,1-2H3 |
| InChIKey | SSTYJBRTGNVXQT-UHFFFAOYSA-N |
| Molecular Weight | 317.429 g/mol |
| SMILES | CCCCC1=CC=C(C(N2CCC(C(OCC)=O)CC2)=O)C=C1 |