| SpectraBase Spectrum ID |
AJSNDXIH4Be |
| Name |
Diethylmalonic acid, 2-fluorophenyl octadecyl 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/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-26-35-29(33)31(5-2,6-3)30(34)36-28-25-22-21-24-27(28)32/h21-22,24-25H,4-20,23,26H2,1-3H3 |
| InChIKey |
BMGPVJAVJDUTDB-UHFFFAOYSA-N |
| Molecular Weight |
506.743 g/mol |
| SMILES |
CCC(C(OCCCCCCCCCCCCCCCCCC)=O)(C(OC1=C(C=CC=C1)F)=O)CC |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.85835 |
