| SpectraBase Spectrum ID |
4tNLDk0PKdJ |
| Name |
Sebacic acid, butyl 4-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/c1-2-3-16-25-20(23)10-8-6-4-5-7-9-11-21(24)26-17-18-12-14-19(22)15-13-18/h12-15H,2-11,16-17H2,1H3 |
| InChIKey |
YBQQFEKJSIRPNR-UHFFFAOYSA-N |
| Molecular Weight |
474.379 g/mol |
| SMILES |
C(CCCCCCC(OCCCC)=O)CC(OCC1=CC=C(C=C1)I)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.852087 |
