| SpectraBase Spectrum ID |
IS3TWamfVA4 |
| Name |
Sebacic acid, 4-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)9-7-5-3-4-6-8-10-20(23)25-16-17-11-13-18(21)14-12-17/h11-14H,2-10,15-16H2,1H3 |
| InChIKey |
XJBNKSRNLFWHCD-UHFFFAOYSA-N |
| Molecular Weight |
460.352 g/mol |
| SMILES |
C(CCCCCCC(OCCC)=O)CC(OCC1=CC=C(C=C1)I)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.95002 |
