| SpectraBase Spectrum ID |
2DQpQZTUi5c |
| Name |
Sebacic acid, 2-iodobenzyl propyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
460.111054410 u |
| Formula |
C20H29IO4 |
| InChI |
InChI=1S/C20H29IO4/c1-2-15-24-19(22)13-7-5-3-4-6-8-14-20(23)25-16-17-11-9-10-12-18(17)21/h9-12H,2-8,13-16H2,1H3 |
| InChIKey |
OPBOPTHFGSWNAE-UHFFFAOYSA-N |
| Molecular Weight |
460.352 g/mol |
| SMILES |
C(CCCCCCC(OCCC)=O)CC(OCC=1C=CC=CC1I)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.945161 |
