| SpectraBase Spectrum ID |
AspO0SEUN4r |
| Name |
Sebacic acid, ethyl 4-iodobenzyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
446.095404345 u |
| Formula |
C19H27IO4 |
| InChI |
InChI=1S/C19H27IO4/c1-2-23-18(21)9-7-5-3-4-6-8-10-19(22)24-15-16-11-13-17(20)14-12-16/h11-14H,2-10,15H2,1H3 |
| InChIKey |
BOTQKKPOOVEGPS-UHFFFAOYSA-N |
| Molecular Weight |
446.325 g/mol |
| SMILES |
C(CCCCCCC(OCC)=O)CC(OCC1=CC=C(C=C1)I)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.984717 |
