| SpectraBase Compound ID | 50xxitC4ZBb |
|---|---|
| InChI | InChI=1S/C16H21BrO4/c1-2-11-20-15(18)4-3-5-16(19)21-12-10-13-6-8-14(17)9-7-13/h6-9H,2-5,10-12H2,1H3 |
| InChIKey | LGYXKSDNWNLGLX-UHFFFAOYSA-N |
| Mol Weight | 357.24 g/mol |
| Molecular Formula | C16H21BrO4 |
| Exact Mass | 356.062322 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | GRpnPMLmp6A |
|---|---|
| Name | Glutaric acid, 2-(4-bromophenyl)ethyl propyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 356.062322152 u |
| Formula | C16H21BrO4 |
| InChI | InChI=1S/C16H21BrO4/c1-2-11-20-15(18)4-3-5-16(19)21-12-10-13-6-8-14(17)9-7-13/h6-9H,2-5,10-12H2,1H3 |
| InChIKey | LGYXKSDNWNLGLX-UHFFFAOYSA-N |
| Molecular Weight | 357.244 g/mol |
| SMILES | C(OCCC1=CC=C(C=C1)Br)(=O)CCCC(OCCC)=O |