| SpectraBase Compound ID | SEA8VMlM3A |
|---|---|
| InChI | InChI=1S/C22H35NO3/c1-3-5-7-8-9-10-18-26-21(24)16-17-23-22(25)20-14-12-19(13-15-20)11-6-4-2/h12-15H,3-11,16-18H2,1-2H3,(H,23,25) |
| InChIKey | KZXQFZBRNQWWGH-UHFFFAOYSA-N |
| Mol Weight | 361.5 g/mol |
| Molecular Formula | C22H35NO3 |
| Exact Mass | 361.261694 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | CEYaj0oCWV0 |
|---|---|
| Name | .beta.-Alanine, N-(4-butylbenzoyl)-, octyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 361.261693988 u |
| Formula | C22H35NO3 |
| InChI | InChI=1S/C22H35NO3/c1-3-5-7-8-9-10-18-26-21(24)16-17-23-22(25)20-14-12-19(13-15-20)11-6-4-2/h12-15H,3-11,16-18H2,1-2H3,(H,23,25) |
| InChIKey | KZXQFZBRNQWWGH-UHFFFAOYSA-N |
| Molecular Weight | 361.526 g/mol |
| SMILES | C1=CC(=CC=C1C(NCCC(OCCCCCCCC)=O)=O)CCCC |