| SpectraBase Spectrum ID |
J1cKkYqUr1f |
| Name |
Terephthalic acid, 3-bromobenzyl hexyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
418.077972217 u |
| Formula |
C21H23BrO4 |
| InChI |
InChI=1S/C21H23BrO4/c1-2-3-4-5-13-25-20(23)17-9-11-18(12-10-17)21(24)26-15-16-7-6-8-19(22)14-16/h6-12,14H,2-5,13,15H2,1H3 |
| InChIKey |
GBJINYBYMKAMGY-UHFFFAOYSA-N |
| Molecular Weight |
419.315 g/mol |
| SMILES |
C1=CC(=CC=C1C(OCC1=CC(=CC=C1)Br)=O)C(OCCCCCC)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.934093 |
