| SpectraBase Spectrum ID |
LLN7vkj6290 |
| Name |
4-Trifluoromethylbenzoic acid, 2-pentyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
260.102414210 u |
| Formula |
C13H15F3O2 |
| InChI |
InChI=1S/C13H15F3O2/c1-3-4-9(2)18-12(17)10-5-7-11(8-6-10)13(14,15)16/h5-9H,3-4H2,1-2H3 |
| InChIKey |
SHJKPTBDBXGWHL-UHFFFAOYSA-N |
| Molecular Weight |
260.256 g/mol |
| SMILES |
CC(CCC)OC(=O)C1=CC=C(C(F)(F)F)C=C1 |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.813316 |
