| SpectraBase Compound ID | AWFZDKzcQfC |
|---|---|
| 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 |
| Mol Weight | 419.32 g/mol |
| Molecular Formula | C21H23BrO4 |
| Exact Mass | 418.077972 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 7vFMXcPJZOT |
|---|---|
| Name | Terephthalic acid, 3-bromobenzyl hexyl ester |
| Comments | Computed using HOSE algorithm |
| 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 |