| SpectraBase Spectrum ID |
3ZSyA5Bidk4 |
| Name |
Terephthalic acid, 3-bromobenzyl heptyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
432.093622281 u |
| Formula |
C22H25BrO4 |
| InChI |
InChI=1S/C22H25BrO4/c1-2-3-4-5-6-14-26-21(24)18-10-12-19(13-11-18)22(25)27-16-17-8-7-9-20(23)15-17/h7-13,15H,2-6,14,16H2,1H3 |
| InChIKey |
QDLWXRPCXLKUEG-UHFFFAOYSA-N |
| Molecular Weight |
433.342 g/mol |
| SMILES |
C1=CC(=CC=C1C(OCC1=CC(=CC=C1)Br)=O)C(OCCCCCCC)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.831289 |
