| SpectraBase Compound ID | KlBdXF7p7Pf |
|---|---|
| InChI | InChI=1S/C16H15F5O2/c1-4-5-6-9(7-8(2)3)23-16(22)10-11(17)13(19)15(21)14(20)12(10)18/h8-9H,4,7H2,1-3H3 |
| InChIKey | NXRDZCWQHUQIGX-UHFFFAOYSA-N |
| Mol Weight | 334.29 g/mol |
| Molecular Formula | C16H15F5O2 |
| Exact Mass | 334.099221 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | DS2CDEgRYrW |
|---|---|
| Name | Pentafluorobenzoic acid, 2-methyloct-5-yn-4-yl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 334.099220536 u |
| Formula | C16H15F5O2 |
| InChI | InChI=1S/C16H15F5O2/c1-4-5-6-9(7-8(2)3)23-16(22)10-11(17)13(19)15(21)14(20)12(10)18/h8-9H,4,7H2,1-3H3 |
| InChIKey | NXRDZCWQHUQIGX-UHFFFAOYSA-N |
| Molecular Weight | 334.286 g/mol |
| SMILES | C1(=C(C(=C(C(=C1F)C(OC(C#CCC)CC(C)C)=O)F)F)F)F |