| SpectraBase Compound ID | 7eiKoLU8Q5R |
|---|---|
| InChI | InChI=1S/C21H31BrO4/c1-2-3-4-5-6-7-15-25-20(23)12-9-13-21(24)26-16-14-18-10-8-11-19(22)17-18/h8,10-11,17H,2-7,9,12-16H2,1H3 |
| InChIKey | XQEWZAKYHMVFBU-UHFFFAOYSA-N |
| Mol Weight | 427.38 g/mol |
| Molecular Formula | C21H31BrO4 |
| Exact Mass | 426.140572 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 5wAkmZzSGe8 |
|---|---|
| Name | Glutaric acid, 2-(3-bromophenyl)ethyl octyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 426.140572474 u |
| Formula | C21H31BrO4 |
| InChI | InChI=1S/C21H31BrO4/c1-2-3-4-5-6-7-15-25-20(23)12-9-13-21(24)26-16-14-18-10-8-11-19(22)17-18/h8,10-11,17H,2-7,9,12-16H2,1H3 |
| InChIKey | XQEWZAKYHMVFBU-UHFFFAOYSA-N |
| Molecular Weight | 427.379 g/mol |
| SMILES | C(OCCC1=CC=CC(=C1)Br)(=O)CCCC(OCCCCCCCC)=O |