| SpectraBase Spectrum ID |
90Z6JL12cFX |
| Name |
Benzeneethanoic acid, .alpha.,.alpha.-dimethyl-3-trifluoromethyl-, methyl 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/c1-11(2,10(16)17-3)8-5-4-6-9(7-8)12(13,14)15/h4-7H,1-3H3 |
| InChIKey |
DGCXNLNTJATMRV-UHFFFAOYSA-N |
| Molecular Weight |
246.229 g/mol |
| SMILES |
C(F)(F)(F)C1=CC(C(C(=O)OC)(C)C)=CC=C1 |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.81046 |
