| SpectraBase Compound ID | LQndnIjfRK3 |
|---|---|
| InChI | InChI=1S/C16H21BrO4/c1-12(2)10-20-15(18)4-3-5-16(19)21-11-13-6-8-14(17)9-7-13/h6-9,12H,3-5,10-11H2,1-2H3 |
| InChIKey | QPESDEWQBMIXOT-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 | LRZ9xDKw0ak |
|---|---|
| Name | Glutaric acid, 4-bromobenzyl isobutyl 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/c1-12(2)10-20-15(18)4-3-5-16(19)21-11-13-6-8-14(17)9-7-13/h6-9,12H,3-5,10-11H2,1-2H3 |
| InChIKey | QPESDEWQBMIXOT-UHFFFAOYSA-N |
| Molecular Weight | 357.244 g/mol |
| SMILES | C(OCC1=CC=C(C=C1)Br)(=O)CCCC(OCC(C)C)=O |