| SpectraBase Spectrum ID |
L36XFIUPbUF |
| Name |
Fumaric acid, 3-phenylpropyl 1,1,1-trifluoroprop-2-yl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
330.107893512 u |
| Formula |
C16H17F3O4 |
| InChI |
InChI=1S/C16H17F3O4/c1-12(16(17,18)19)23-15(21)10-9-14(20)22-11-5-8-13-6-3-2-4-7-13/h2-4,6-7,9-10,12H,5,8,11H2,1H3/b10-9+ |
| InChIKey |
GNTNPFWTCQLNFZ-MDZDMXLPSA-N |
| Molecular Weight |
330.303 g/mol |
| SMILES |
C(\C=C\C(OC(C)C(F)(F)F)=O)(OCCCC1=CC=CC=C1)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.871802 |
