| SpectraBase Spectrum ID |
8TS5bZVpO8Z |
| Name |
2,3,4-Trifluorobenzoic acid, 3-methylbutyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
246.086764146 u |
| Formula |
C12H13F3O2 |
| InChI |
InChI=1S/C12H13F3O2/c1-7(2)5-6-17-12(16)8-3-4-9(13)11(15)10(8)14/h3-4,7H,5-6H2,1-2H3 |
| InChIKey |
KQKKKTGMOFTTGA-UHFFFAOYSA-N |
| Molecular Weight |
246.229 g/mol |
| SMILES |
C1=CC(C(OCCC(C)C)=O)=C(C(=C1F)F)F |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.842338 |
