| SpectraBase Compound ID | 3rkcGMKjWAx |
|---|---|
| InChI | InChI=1S/C21H31F3O2/c1-3-4-5-6-7-8-9-10-11-12-17(2)26-20(25)18-13-15-19(16-14-18)21(22,23)24/h13-17H,3-12H2,1-2H3 |
| InChIKey | NEZCWDKMYBGGPB-UHFFFAOYSA-N |
| Mol Weight | 372.47 g/mol |
| Molecular Formula | C21H31F3O2 |
| Exact Mass | 372.227615 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | whJxnon0wq |
|---|---|
| Name | 4-Trifluoromethylbenzoic acid, 2-tridecyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 372.227614725 u |
| Formula | C21H31F3O2 |
| InChI | InChI=1S/C21H31F3O2/c1-3-4-5-6-7-8-9-10-11-12-17(2)26-20(25)18-13-15-19(16-14-18)21(22,23)24/h13-17H,3-12H2,1-2H3 |
| InChIKey | NEZCWDKMYBGGPB-UHFFFAOYSA-N |
| Molecular Weight | 372.472 g/mol |
| SMILES | CCCCCCCCCCCC(C)OC(=O)C1=CC=C(C(F)(F)F)C=C1 |