| SpectraBase Compound ID | 7wgbSg21NIX |
|---|---|
| InChI | InChI=1S/C21H31BrO4/c1-4-7-8-9-10-11-16-25-19(23)21(5-2,6-3)20(24)26-18-14-12-17(22)13-15-18/h12-15H,4-11,16H2,1-3H3 |
| InChIKey | IDYDIWDKIOFCIL-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 | 2921raidaX2 |
|---|---|
| Name | Diethylmalonic acid, 4-bromophenyl 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/c1-4-7-8-9-10-11-16-25-19(23)21(5-2,6-3)20(24)26-18-14-12-17(22)13-15-18/h12-15H,4-11,16H2,1-3H3 |
| InChIKey | IDYDIWDKIOFCIL-UHFFFAOYSA-N |
| Molecular Weight | 427.379 g/mol |
| SMILES | CCC(C(OCCCCCCCC)=O)(C(OC1=CC=C(C=C1)Br)=O)CC |