| SpectraBase Spectrum ID |
LVFi3TIis0g |
| Name |
Diethylmalonic acid, 2-fluorobenzyl heptadecyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
506.377138281 u |
| Formula |
C31H51FO4 |
| InChI |
InChI=1S/C31H51FO4/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-22-25-35-29(33)31(5-2,6-3)30(34)36-26-27-23-20-21-24-28(27)32/h20-21,23-24H,4-19,22,25-26H2,1-3H3 |
| InChIKey |
FSJIWZOGQPDWMY-UHFFFAOYSA-N |
| Molecular Weight |
506.743 g/mol |
| SMILES |
CCC(C(OCCCCCCCCCCCCCCCCC)=O)(C(OCC1=C(C=CC=C1)F)=O)CC |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.852823 |
