| SpectraBase Spectrum ID |
Lb68onsTmP9 |
| Name |
Caffeic acid, o,o'-bis(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 |
536.012925928 u |
| Formula |
C17H8F12O6 |
| InChI |
InChI=1S/C17H8F12O6/c18-11(15(21,22)23)14(19,20)6-33-10(30)4-2-7-1-3-8(34-12(31)16(24,25)26)9(5-7)35-13(32)17(27,28)29/h1-5,11H,6H2/b4-2+ |
| InChIKey |
WFNJHUIZGKDDHK-DUXPYHPUSA-N |
| Molecular Weight |
536.226 g/mol |
| SMILES |
C(\C=C\C=1C=CC(=C(C1)OC(C(F)(F)F)=O)OC(C(F)(F)F)=O)(=O)OCC(C(F)C(F)(F)F)(F)F |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.89561 |
