| SpectraBase Compound ID | DnJ8IX3LIpC |
|---|---|
| InChI | InChI=1S/C21H33NO3/c1-3-5-7-8-9-17-25-20(23)15-16-22-21(24)19-13-11-18(12-14-19)10-6-4-2/h11-14H,3-10,15-17H2,1-2H3,(H,22,24) |
| InChIKey | ARQXGAOKIWWROC-UHFFFAOYSA-N |
| Mol Weight | 347.5 g/mol |
| Molecular Formula | C21H33NO3 |
| Exact Mass | 347.246044 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 5YaGbGfHWP9 |
|---|---|
| Name | .beta.-Alanine, N-(4-butylbenzoyl)-, heptyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 347.246043924 u |
| Formula | C21H33NO3 |
| InChI | InChI=1S/C21H33NO3/c1-3-5-7-8-9-17-25-20(23)15-16-22-21(24)19-13-11-18(12-14-19)10-6-4-2/h11-14H,3-10,15-17H2,1-2H3,(H,22,24) |
| InChIKey | ARQXGAOKIWWROC-UHFFFAOYSA-N |
| Molecular Weight | 347.499 g/mol |
| SMILES | C1=CC(=CC=C1C(NCCC(OCCCCCCC)=O)=O)CCCC |