| SpectraBase Compound ID | KeTiTVONFeO |
|---|---|
| InChI | InChI=1S/C20H29NO3/c1-3-4-5-6-14-24-20(23)17-10-12-21(13-11-17)19(22)18-9-7-8-16(2)15-18/h7-9,15,17H,3-6,10-14H2,1-2H3 |
| InChIKey | LLIPOFDHRLIUAK-UHFFFAOYSA-N |
| Mol Weight | 331.46 g/mol |
| Molecular Formula | C20H29NO3 |
| Exact Mass | 331.214744 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | T3SF3jZjwd |
|---|---|
| Name | Isonipecotic acid, N-(3-methylbenzoyl)-, hexyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 331.214743795 u |
| Formula | C20H29NO3 |
| InChI | InChI=1S/C20H29NO3/c1-3-4-5-6-14-24-20(23)17-10-12-21(13-11-17)19(22)18-9-7-8-16(2)15-18/h7-9,15,17H,3-6,10-14H2,1-2H3 |
| InChIKey | LLIPOFDHRLIUAK-UHFFFAOYSA-N |
| Molecular Weight | 331.456 g/mol |
| SMILES | CCCCCCOC(C1CCN(C(=O)C2=CC(=CC=C2)C)CC1)=O |