| SpectraBase Compound ID | IzAr0x9oMD3 |
|---|---|
| InChI | InChI=1S/C13H11F5O5/c1-3-22-10(19)7-4-5-8(9(6-7)21-2)23-11(20)12(14,15)13(16,17)18/h4-6H,3H2,1-2H3 |
| InChIKey | PTWPEQFDWQBHGB-UHFFFAOYSA-N |
| Mol Weight | 342.22 g/mol |
| Molecular Formula | C13H11F5O5 |
| Exact Mass | 342.052664 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | EFZTV64yj5V |
|---|---|
| Name | Ethyl vanillate, o-(pentafluoropropionyl)- |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 342.052664264 u |
| Formula | C13H11F5O5 |
| InChI | InChI=1S/C13H11F5O5/c1-3-22-10(19)7-4-5-8(9(6-7)21-2)23-11(20)12(14,15)13(16,17)18/h4-6H,3H2,1-2H3 |
| InChIKey | PTWPEQFDWQBHGB-UHFFFAOYSA-N |
| Molecular Weight | 342.218 g/mol |
| SMILES | C1=C(OC(C(C(F)(F)F)(F)F)=O)C(=CC(=C1)C(OCC)=O)OC |