| SpectraBase Compound ID | 9GyIYnGQCQu |
|---|---|
| InChI | InChI=1S/C16H21F3O2/c1-3-4-5-6-9-12(2)21-15(20)13-10-7-8-11-14(13)16(17,18)19/h7-8,10-12H,3-6,9H2,1-2H3 |
| InChIKey | BXXUUBXRCULWQP-UHFFFAOYSA-N |
| Mol Weight | 302.34 g/mol |
| Molecular Formula | C16H21F3O2 |
| Exact Mass | 302.149364 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 4zIQ2Efk1iq |
|---|---|
| Name | 2-Trifluoromethylbenzoic acid, 2-octyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 302.149364403 u |
| Formula | C16H21F3O2 |
| InChI | InChI=1S/C16H21F3O2/c1-3-4-5-6-9-12(2)21-15(20)13-10-7-8-11-14(13)16(17,18)19/h7-8,10-12H,3-6,9H2,1-2H3 |
| InChIKey | BXXUUBXRCULWQP-UHFFFAOYSA-N |
| Molecular Weight | 302.337 g/mol |
| SMILES | C1(=CC=CC=C1C(OC(CCCCCC)C)=O)C(F)(F)F |