| SpectraBase Compound ID | 3hWidqQbDjw |
|---|---|
| InChI | InChI=1S/C21H31BrO4/c1-2-3-10-17-25-20(23)11-8-6-4-5-7-9-12-21(24)26-19-15-13-18(22)14-16-19/h13-16H,2-12,17H2,1H3 |
| InChIKey | SIKMTXYWMKJDQW-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 | 3BJAANlzxGv |
|---|---|
| Name | Sebacic acid, 4-bromophenyl pentyl 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/c1-2-3-10-17-25-20(23)11-8-6-4-5-7-9-12-21(24)26-19-15-13-18(22)14-16-19/h13-16H,2-12,17H2,1H3 |
| InChIKey | SIKMTXYWMKJDQW-UHFFFAOYSA-N |
| Molecular Weight | 427.379 g/mol |
| SMILES | C(CCCCCCCC(OC1=CC=C(C=C1)Br)=O)C(OCCCCC)=O |