| SpectraBase Spectrum ID |
AoDYnZ9rnvs |
| Name |
Isophthalic acid, di(6-chlorohexyl) ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
402.136464778 u |
| Formula |
C20H28Cl2O4 |
| InChI |
InChI=1S/C20H28Cl2O4/c21-12-5-1-3-7-14-25-19(23)17-10-9-11-18(16-17)20(24)26-15-8-4-2-6-13-22/h9-11,16H,1-8,12-15H2 |
| InChIKey |
YGMDXZHNVRXBEG-UHFFFAOYSA-N |
| Molecular Weight |
403.346 g/mol |
| SMILES |
C(C1=CC(=CC=C1)C(OCCCCCCCl)=O)(OCCCCCCCl)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.891852 |
