| SpectraBase Spectrum ID |
3CuCuvRR4EU |
| Name |
3-Trifluoromethylbenzoic acid, hex-4-yn-3-yl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
270.086764146 u |
| Formula |
C14H13F3O2 |
| InChI |
InChI=1S/C14H13F3O2/c1-3-6-12(4-2)19-13(18)10-7-5-8-11(9-10)14(15,16)17/h5,7-9,12H,4H2,1-2H3 |
| InChIKey |
RBXLPMKFNMAKTG-UHFFFAOYSA-N |
| Molecular Weight |
270.251 g/mol |
| SMILES |
C1(=CC=CC(=C1)C(OC(C#CC)CC)=O)C(F)(F)F |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.928355 |
