| SpectraBase Compound ID | DSGCEHTfy5a |
|---|---|
| InChI | InChI=1S/C18H25NO3/c1-3-4-13-22-18(21)16-9-11-19(12-10-16)17(20)15-7-5-14(2)6-8-15/h5-8,16H,3-4,9-13H2,1-2H3 |
| InChIKey | BUCAXIHWQXYNQU-UHFFFAOYSA-N |
| Mol Weight | 303.4 g/mol |
| Molecular Formula | C18H25NO3 |
| Exact Mass | 303.183444 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | Kpt9cfOONaG |
|---|---|
| Name | Isonipecotic acid, N-(4-methylbenzoyl)-, butyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 303.183443666 u |
| Formula | C18H25NO3 |
| InChI | InChI=1S/C18H25NO3/c1-3-4-13-22-18(21)16-9-11-19(12-10-16)17(20)15-7-5-14(2)6-8-15/h5-8,16H,3-4,9-13H2,1-2H3 |
| InChIKey | BUCAXIHWQXYNQU-UHFFFAOYSA-N |
| SMILES | CCCCOC(C1CCN(C(=O)C2=CC=C(C=C2)C)CC1)=O |