| SpectraBase Spectrum ID |
APKQtGjgMWY |
| Name |
Sebacic acid, 4-iodobenzyl isobutyl 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/c1-17(2)15-25-20(23)9-7-5-3-4-6-8-10-21(24)26-16-18-11-13-19(22)14-12-18/h11-14,17H,3-10,15-16H2,1-2H3 |
| InChIKey |
PIPKGYHXEJVYIX-UHFFFAOYSA-N |
| Molecular Weight |
474.379 g/mol |
| SMILES |
C(CCCCCCC(OCC(C)C)=O)CC(OCC1=CC=C(C=C1)I)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.956166 |
