| SpectraBase Spectrum ID |
D4ntteHFUzW |
| Name |
Diethylmalonic acid, 4-chloro-3-methylphenyl heptadecyl 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/c1-5-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-35-29(33)31(6-2,7-3)30(34)36-27-22-23-28(32)26(4)25-27/h22-23,25H,5-21,24H2,1-4H3 |
| InChIKey |
JFCAIWWJBHOHKD-UHFFFAOYSA-N |
| Molecular Weight |
523.198 g/mol |
| SMILES |
CCC(C(OCCCCCCCCCCCCCCCCC)=O)(C(OC1=CC(=C(C=C1)Cl)C)=O)CC |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.802105 |
