SpectraBase Spectrum ID |
7ZDVFu0XX88 |
Name |
Gentisic acid, o,o'-bis(heptafluorobutyryl)-, 1,1,1-trifluoro-2-propyl ester |
Comments |
Computed using SmartSpectra Model v1.42 |
Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
Exact Mass |
641.997116710 u |
Formula |
C18H7F17O6 |
InChI |
InChI=1S/C18H7F17O6/c1-5(14(23,24)25)39-9(36)7-4-6(40-10(37)12(19,20)15(26,27)17(30,31)32)2-3-8(7)41-11(38)13(21,22)16(28,29)18(33,34)35/h2-5H,1H3 |
InChIKey |
VARFDDBNBHNITJ-UHFFFAOYSA-N |
Molecular Weight |
642.221 g/mol |
SMILES |
C1(C(=O)OC(C(F)(F)F)C)=C(C=CC(=C1)OC(=O)C(C(C(F)(F)F)(F)F)(F)F)OC(=O)C(C(C(F)(F)F)(F)F)(F)F |
Spectrum/Structure Validation Score (Vapor Phase IR) |
0.963668 |