| SpectraBase Spectrum ID |
DlqPhaCeoj1 |
| Name |
Sebacic acid, butyl 3-iodobenzyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
474.126704474 u |
| Formula |
C21H31IO4 |
| InChI |
InChI=1S/C21H31IO4/c1-2-3-15-25-20(23)13-8-6-4-5-7-9-14-21(24)26-17-18-11-10-12-19(22)16-18/h10-12,16H,2-9,13-15,17H2,1H3 |
| InChIKey |
FZTIUEQRFBADNO-UHFFFAOYSA-N |
| Molecular Weight |
474.379 g/mol |
| SMILES |
C(CCCCCCC(OCCCC)=O)CC(OCC=1C=CC=C(I)C1)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.845843 |
