| SpectraBase Compound ID | BqeLyuxEzPT |
|---|---|
| InChI | InChI=1S/C18H17FO4/c1-12(2)11-22-17(20)13-6-5-7-14(10-13)18(21)23-16-9-4-3-8-15(16)19/h3-10,12H,11H2,1-2H3 |
| InChIKey | AUIGOZXESVGXEA-UHFFFAOYSA-N |
| Mol Weight | 316.33 g/mol |
| Molecular Formula | C18H17FO4 |
| Exact Mass | 316.111087 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | H62kdh5R3KJ |
|---|---|
| Name | Isophthalic acid, 2-fluorophenyl isobutyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 316.111087186 u |
| Formula | C18H17FO4 |
| InChI | InChI=1S/C18H17FO4/c1-12(2)11-22-17(20)13-6-5-7-14(10-13)18(21)23-16-9-4-3-8-15(16)19/h3-10,12H,11H2,1-2H3 |
| InChIKey | AUIGOZXESVGXEA-UHFFFAOYSA-N |
| Molecular Weight | 316.328 g/mol |
| SMILES | C1(=CC(=CC=C1)C(OC1=C(C=CC=C1)F)=O)C(OCC(C)C)=O |