| SpectraBase Compound ID | LVQff432Aqa |
|---|---|
| InChI | InChI=1S/C23H37BrO2/c1-3-5-6-7-8-9-10-11-12-13-17-20(16-4-2)26-23(25)21-18-14-15-19-22(21)24/h14-15,18-20H,3-13,16-17H2,1-2H3 |
| InChIKey | XXHBJHVMFJEIOK-UHFFFAOYSA-N |
| Mol Weight | 425.5 g/mol |
| Molecular Formula | C23H37BrO2 |
| Exact Mass | 424.197693 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | LCWQ7cREoN1 |
|---|---|
| Name | 2-Bromobezoic acid, 4-hexadecyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 424.197693429 u |
| Formula | C23H37BrO2 |
| InChI | InChI=1S/C23H37BrO2/c1-3-5-6-7-8-9-10-11-12-13-17-20(16-4-2)26-23(25)21-18-14-15-19-22(21)24/h14-15,18-20H,3-13,16-17H2,1-2H3 |
| InChIKey | XXHBJHVMFJEIOK-UHFFFAOYSA-N |
| Molecular Weight | 425.451 g/mol |
| SMILES | C(CCCCCCCC)CCCC(CCC)OC(=O)C1=C(C=CC=C1)Br |