| SpectraBase Spectrum ID |
BBNegnbHyuq |
| Name |
Diethylmalonic acid, pentadecyl 1,1,1-trifluoroprop-2-yl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
466.326994414 u |
| Formula |
C25H45F3O4 |
| InChI |
InChI=1S/C25H45F3O4/c1-5-8-9-10-11-12-13-14-15-16-17-18-19-20-31-22(29)24(6-2,7-3)23(30)32-21(4)25(26,27)28/h21H,5-20H2,1-4H3 |
| InChIKey |
CSPGGGMCKKHFKJ-UHFFFAOYSA-N |
| Molecular Weight |
466.626 g/mol |
| SMILES |
C(C(C(OCCCCCCCCCCCCCCC)=O)(CC)CC)(OC(C(F)(F)F)C)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.841833 |
