| SpectraBase Compound ID | IJmjExA1BvH |
|---|---|
| InChI | InChI=1S/C20H31NO3/c1-4-5-8-17-9-11-18(12-10-17)20(23)21-14-13-19(22)24-15-6-7-16(2)3/h9-12,16H,4-8,13-15H2,1-3H3,(H,21,23) |
| InChIKey | REGBGZOAQLTASJ-UHFFFAOYSA-N |
| Mol Weight | 333.47 g/mol |
| Molecular Formula | C20H31NO3 |
| Exact Mass | 333.230394 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | CZiaK4eMDyr |
|---|---|
| Name | .beta.-Alanine, N-(4-butylbenzoyl)-, isohexyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 333.230393859 u |
| Formula | C20H31NO3 |
| InChI | InChI=1S/C20H31NO3/c1-4-5-8-17-9-11-18(12-10-17)20(23)21-14-13-19(22)24-15-6-7-16(2)3/h9-12,16H,4-8,13-15H2,1-3H3,(H,21,23) |
| InChIKey | REGBGZOAQLTASJ-UHFFFAOYSA-N |
| Molecular Weight | 333.472 g/mol |
| SMILES | C1=CC(=CC=C1C(NCCC(OCCCC(C)C)=O)=O)CCCC |