| SpectraBase Compound ID | 8sxEn2aKafD |
|---|---|
| InChI | InChI=1S/C12H13F3O2/c13-12(14,15)9-17-11(16)8-4-7-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2 |
| InChIKey | MZEGABUAKGHIPW-UHFFFAOYSA-N |
| Mol Weight | 246.23 g/mol |
| Molecular Formula | C12H13F3O2 |
| Exact Mass | 246.086764 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | EN7s1Fnl97v |
|---|---|
| Name | 4-Phenylbutyric acid, 2,2,2-trifluoroethyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 246.086764146 u |
| Formula | C12H13F3O2 |
| InChI | InChI=1S/C12H13F3O2/c13-12(14,15)9-17-11(16)8-4-7-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2 |
| InChIKey | MZEGABUAKGHIPW-UHFFFAOYSA-N |
| Molecular Weight | 246.229 g/mol |
| SMILES | C1=CC(=CC=C1)CCCC(=O)OCC(F)(F)F |