| SpectraBase Spectrum ID |
HHSLv7hXZw1 |
| Name |
Dienestrol, bis(heptafluorobutyrate) |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
658.082503273 u |
| Formula |
C26H16F14O4 |
| InChI |
InChI=1S/C26H16F14O4/c1-3-17(13-5-9-15(10-6-13)43-19(41)21(27,28)23(31,32)25(35,36)37)18(4-2)14-7-11-16(12-8-14)44-20(42)22(29,30)24(33,34)26(38,39)40/h3-12H,1-2H3/b17-3+,18-4+ |
| InChIKey |
BWRDROTYVHYTAK-SCGPFSFSSA-N |
| Molecular Weight |
658.388 g/mol |
| SMILES |
C1(=CC=C(C=C1)OC(=O)C(C(C(F)(F)F)(F)F)(F)F)\C(\C(C1=CC=C(OC(=O)C(C(C(F)(F)F)(F)F)(F)F)C=C1)=C\C)=C/C |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.902446 |
