| SpectraBase Spectrum ID |
BsTzyi4YiBM |
| Name |
Terephthalic acid, hexyl 2-iodobenzyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
466.064104217 u |
| Formula |
C21H23IO4 |
| InChI |
InChI=1S/C21H23IO4/c1-2-3-4-7-14-25-20(23)16-10-12-17(13-11-16)21(24)26-15-18-8-5-6-9-19(18)22/h5-6,8-13H,2-4,7,14-15H2,1H3 |
| InChIKey |
UPBFOMATGPMVOG-UHFFFAOYSA-N |
| Molecular Weight |
466.315 g/mol |
| SMILES |
C1(=CC=C(C=C1)C(OCCCCCC)=O)C(=O)OCC1=C(C=CC=C1)I |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.911023 |
