| SpectraBase Spectrum ID |
8KnMrbVh1R |
| Name |
Terephthalic acid, 2-bromobenzyl butyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
390.046672088 u |
| Formula |
C19H19BrO4 |
| InChI |
InChI=1S/C19H19BrO4/c1-2-3-12-23-18(21)14-8-10-15(11-9-14)19(22)24-13-16-6-4-5-7-17(16)20/h4-11H,2-3,12-13H2,1H3 |
| InChIKey |
GKRZGFDIWNWHQE-UHFFFAOYSA-N |
| Molecular Weight |
391.261 g/mol |
| SMILES |
C1(=CC=C(C=C1)C(OCCCC)=O)C(=O)OCC1=C(C=CC=C1)Br |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.930224 |
