| SpectraBase Compound ID | 2y7Bm4DETi6 |
|---|---|
| InChI | InChI=1S/C21H34O2/c1-5-6-7-8-9-10-15-23-21(22)18(4)20-13-11-19(12-14-20)16-17(2)3/h11-14,17-18H,5-10,15-16H2,1-4H3 |
| InChIKey | MKLFYFVVXDTVGT-UHFFFAOYSA-N |
| Mol Weight | 318.5 g/mol |
| Molecular Formula | C21H34O2 |
| Exact Mass | 318.25588 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 8ouvT9QCZIT |
|---|---|
| Name | Ibuprofen, octyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 318.255880333 u |
| Formula | C21H34O2 |
| InChI | InChI=1S/C21H34O2/c1-5-6-7-8-9-10-15-23-21(22)18(4)20-13-11-19(12-14-20)16-17(2)3/h11-14,17-18H,5-10,15-16H2,1-4H3 |
| InChIKey | MKLFYFVVXDTVGT-UHFFFAOYSA-N |
| Molecular Weight | 318.501 g/mol |
| SMILES | C1=CC(=CC=C1CC(C)C)C(C(=O)OCCCCCCCC)C |