| SpectraBase Compound ID | 50bC1abWz6l |
|---|---|
| InChI | InChI=1S/C15H21BrO2/c1-3-5-7-12(4-2)11-18-15(17)13-8-6-9-14(16)10-13/h6,8-10,12H,3-5,7,11H2,1-2H3 |
| InChIKey | FDEBYZJZYQSIOK-UHFFFAOYSA-N |
| Mol Weight | 313.24 g/mol |
| Molecular Formula | C15H21BrO2 |
| Exact Mass | 312.072493 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 9SkEy1KzzZ1 |
|---|---|
| Name | 3-Bromobenzoic acid, 2-ethylhexyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 312.072492914 u |
| Formula | C15H21BrO2 |
| InChI | InChI=1S/C15H21BrO2/c1-3-5-7-12(4-2)11-18-15(17)13-8-6-9-14(16)10-13/h6,8-10,12H,3-5,7,11H2,1-2H3 |
| InChIKey | FDEBYZJZYQSIOK-UHFFFAOYSA-N |
| Molecular Weight | 313.235 g/mol |
| SMILES | C1=CC(C(OCC(CC)CCCC)=O)=CC(=C1)Br |