| SpectraBase Compound ID | FOhkUb7qQdo |
|---|---|
| InChI | InChI=1S/C14H11F7O5/c1-3-25-10(22)7-4-5-8(9(6-7)24-2)26-11(23)12(15,16)13(17,18)14(19,20)21/h4-6H,3H2,1-2H3 |
| InChIKey | CPNYWOZDXURZAT-UHFFFAOYSA-N |
| Mol Weight | 392.23 g/mol |
| Molecular Formula | C14H11F7O5 |
| Exact Mass | 392.049471 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | K6tN0kMLEzB |
|---|---|
| Name | Ethyl vanillate, o-(heptafluorobutyryl)- |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 392.049470590 u |
| Formula | C14H11F7O5 |
| InChI | InChI=1S/C14H11F7O5/c1-3-25-10(22)7-4-5-8(9(6-7)24-2)26-11(23)12(15,16)13(17,18)14(19,20)21/h4-6H,3H2,1-2H3 |
| InChIKey | CPNYWOZDXURZAT-UHFFFAOYSA-N |
| Molecular Weight | 392.226 g/mol |
| SMILES | C1=C(OC(=O)C(C(C(F)(F)F)(F)F)(F)F)C(=CC(=C1)C(OCC)=O)OC |