| SpectraBase Spectrum ID |
HXjfZIn2lLZ |
| Name |
Sebacic acid, 2,5-dichlorobenzyl isobutyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
416.152114842 u |
| Formula |
C21H30Cl2O4 |
| InChI |
InChI=1S/C21H30Cl2O4/c1-16(2)14-26-20(24)9-7-5-3-4-6-8-10-21(25)27-15-17-13-18(22)11-12-19(17)23/h11-13,16H,3-10,14-15H2,1-2H3 |
| InChIKey |
IGMLFKOUSKPDED-UHFFFAOYSA-N |
| Molecular Weight |
417.373 g/mol |
| SMILES |
C(CCCCCCC(OCC(C)C)=O)CC(OCC1=CC(=CC=C1Cl)Cl)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.836356 |
