| SpectraBase Spectrum ID |
INb5GK0YK0W |
| Name |
Terephthalic acid, 2-bromobenzyl pentyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
404.062322152 u |
| Formula |
C20H21BrO4 |
| InChI |
InChI=1S/C20H21BrO4/c1-2-3-6-13-24-19(22)15-9-11-16(12-10-15)20(23)25-14-17-7-4-5-8-18(17)21/h4-5,7-12H,2-3,6,13-14H2,1H3 |
| InChIKey |
ZETNLHIEMHCHLQ-UHFFFAOYSA-N |
| Molecular Weight |
405.288 g/mol |
| SMILES |
C1(=CC=C(C=C1)C(OCCCCC)=O)C(=O)OCC1=C(C=CC=C1)Br |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.915409 |
