| SpectraBase Compound ID | D1XTS7EUHtL |
|---|---|
| InChI | InChI=1S/C13H13F5O3/c1-6(3-4-20-2)5-21-13(19)7-8(14)10(16)12(18)11(17)9(7)15/h6H,3-5H2,1-2H3 |
| InChIKey | TZATVKGFHODXTB-UHFFFAOYSA-N |
| Mol Weight | 312.24 g/mol |
| Molecular Formula | C13H13F5O3 |
| Exact Mass | 312.078485 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 1ahVXXhfjoV |
|---|---|
| Name | Pentafluorobenzoic acid, 4-methoxy-2-methylbutyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 312.078485091 u |
| Formula | C13H13F5O3 |
| InChI | InChI=1S/C13H13F5O3/c1-6(3-4-20-2)5-21-13(19)7-8(14)10(16)12(18)11(17)9(7)15/h6H,3-5H2,1-2H3 |
| InChIKey | TZATVKGFHODXTB-UHFFFAOYSA-N |
| Molecular Weight | 312.236 g/mol |
| SMILES | COCCC(COC(C1=C(C(=C(F)C(=C1F)F)F)F)=O)C |