| SpectraBase Compound ID | DlLqikeADpJ |
|---|---|
| InChI | InChI=1S/C12H9F5O5/c1-20-8-5-6(9(18)21-2)3-4-7(8)22-10(19)11(13,14)12(15,16)17/h3-5H,1-2H3 |
| InChIKey | NQKCASWFSLPWEN-UHFFFAOYSA-N |
| Mol Weight | 328.19 g/mol |
| Molecular Formula | C12H9F5O5 |
| Exact Mass | 328.037014 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | ABAYBVfac2x |
|---|---|
| Name | Methyl vanillate, pentafluoropropionate |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 328.037014200 u |
| Formula | C12H9F5O5 |
| InChI | InChI=1S/C12H9F5O5/c1-20-8-5-6(9(18)21-2)3-4-7(8)22-10(19)11(13,14)12(15,16)17/h3-5H,1-2H3 |
| InChIKey | NQKCASWFSLPWEN-UHFFFAOYSA-N |
| Molecular Weight | 328.191 g/mol |
| SMILES | C(C1=CC(OC)=C(C=C1)OC(C(C(F)(F)F)(F)F)=O)(=O)OC |