| SpectraBase Spectrum ID |
8o0Fuu7W9RW |
| Name |
Diethylmalonic acid, 4-chlorophenyl octadecyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
522.347587818 u |
| Formula |
C31H51ClO4 |
| InChI |
InChI=1S/C31H51ClO4/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26-35-29(33)31(5-2,6-3)30(34)36-28-24-22-27(32)23-25-28/h22-25H,4-21,26H2,1-3H3 |
| InChIKey |
KXVBGFLNXWFBFX-UHFFFAOYSA-N |
| Molecular Weight |
523.198 g/mol |
| SMILES |
CCC(C(OCCCCCCCCCCCCCCCCCC)=O)(C(OC1=CC=C(C=C1)Cl)=O)CC |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.813827 |
