SpectraBase Spectrum ID |
1zlCdb2eMO8 |
Name |
2,6-Difluoro-3-methylbenzoic acid, heptadecyl ester |
Comments |
Computed using SmartSpectra Model v1.42 |
Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
Exact Mass |
410.299636852 u |
Formula |
C25H40F2O2 |
InChI |
InChI=1S/C25H40F2O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-29-25(28)23-22(26)19-18-21(2)24(23)27/h18-19H,3-17,20H2,1-2H3 |
InChIKey |
TUIJKTFSLGICPS-UHFFFAOYSA-N |
Molecular Weight |
410.590 g/mol |
SMILES |
C(CCCCCCCCCOC(C1=C(C(=CC=C1F)C)F)=O)CCCCCCC |
Spectrum/Structure Validation Score (Vapor Phase IR) |
0.829144 |