| SpectraBase Spectrum ID |
E1yX7v5TyyC |
| Name |
Sebacic acid, 3-iodo-4-methoxybenzyl propyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
490.121619093 u |
| Formula |
C21H31IO5 |
| InChI |
InChI=1S/C21H31IO5/c1-3-14-26-20(23)10-8-6-4-5-7-9-11-21(24)27-16-17-12-13-19(25-2)18(22)15-17/h12-13,15H,3-11,14,16H2,1-2H3 |
| InChIKey |
AAPMRUSDDIAHCW-UHFFFAOYSA-N |
| Molecular Weight |
490.378 g/mol |
| SMILES |
C(CCCCCCC(OCCC)=O)CC(OCC1=CC(=C(C=C1)OC)I)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.954071 |
