| SpectraBase Compound ID | 8LF6Yh6VzQu |
|---|---|
| InChI | InChI=1S/C18H24BrFO4/c1-13(2)6-5-11-23-17(21)7-3-4-8-18(22)24-16-10-9-14(20)12-15(16)19/h9-10,12-13H,3-8,11H2,1-2H3 |
| InChIKey | JAHZILLMVSLKKG-UHFFFAOYSA-N |
| Mol Weight | 403.29 g/mol |
| Molecular Formula | C18H24BrFO4 |
| Exact Mass | 402.0842 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | BUwxLy13LEk |
|---|---|
| Name | Adipic acid, 2-bromo-4-fluorophenyl isohexyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 402.084200412 u |
| Formula | C18H24BrFO4 |
| InChI | InChI=1S/C18H24BrFO4/c1-13(2)6-5-11-23-17(21)7-3-4-8-18(22)24-16-10-9-14(20)12-15(16)19/h9-10,12-13H,3-8,11H2,1-2H3 |
| InChIKey | JAHZILLMVSLKKG-UHFFFAOYSA-N |
| Molecular Weight | 403.288 g/mol |
| SMILES | C(OC(CCCCC(=O)OC1=C(C=C(C=C1)F)Br)=O)CCC(C)C |