| SpectraBase Spectrum ID |
7ugqAgERgaM |
| Name |
Vanillic acid, o-trifluoroacetyl-, 2,2,3,4,4,4-hexafluorobutyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
428.030626852 u |
| Formula |
C14H9F9O5 |
| InChI |
InChI=1S/C14H9F9O5/c1-26-8-4-6(2-3-7(8)28-11(25)14(21,22)23)9(24)27-5-12(16,17)10(15)13(18,19)20/h2-4,10H,5H2,1H3 |
| InChIKey |
PIRCEISLBMBZJH-UHFFFAOYSA-N |
| Molecular Weight |
428.207 g/mol |
| SMILES |
C1(=CC(=C(C=C1)OC(C(F)(F)F)=O)OC)C(OCC(C(F)C(F)(F)F)(F)F)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.91897 |
