| SpectraBase Compound ID | DYDTmAsJA9u |
|---|---|
| InChI | InChI=1S/C20H29NO3/c1-2-3-7-16-24-20(23)18-12-14-21(15-13-18)19(22)11-10-17-8-5-4-6-9-17/h4-6,8-9,18H,2-3,7,10-16H2,1H3 |
| InChIKey | VHXFMQJFHRUVSA-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 | 9PcClL939yS |
|---|---|
| Name | Isonipecotic acid, N-(3-phenylpropionyl)-, pentyl 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/c1-2-3-7-16-24-20(23)18-12-14-21(15-13-18)19(22)11-10-17-8-5-4-6-9-17/h4-6,8-9,18H,2-3,7,10-16H2,1H3 |
| InChIKey | VHXFMQJFHRUVSA-UHFFFAOYSA-N |
| Molecular Weight | 331.456 g/mol |
| SMILES | CCCCCOC(C1CCN(C(=O)CCC2=CC=CC=C2)CC1)=O |