| SpectraBase Spectrum ID |
8FBhvJtR5BK |
| Name |
Diethylmalonic acid, 1-bromo-3,3,3-trifluoroprop-2-yl hexyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
418.096656802 u |
| Formula |
C16H26BrF3O4 |
| InChI |
InChI=1S/C16H26BrF3O4/c1-4-7-8-9-10-23-13(21)15(5-2,6-3)14(22)24-12(11-17)16(18,19)20/h12H,4-11H2,1-3H3 |
| InChIKey |
UHXGBDATXMOSQN-UHFFFAOYSA-N |
| Molecular Weight |
419.279 g/mol |
| SMILES |
C(C(C(OCCCCCC)=O)(CC)CC)(OC(C(F)(F)F)CBr)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.909783 |
