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Dimethylmalonic acid, 2-bromo-4-fluorophenyl octyl ester

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Dimethylmalonic acid, 2-bromo-4-fluorophenyl octyl ester
SpectraBase Compound ID 73s9I7CmCGJ
InChI InChI=1S/C19H26BrFO4/c1-4-5-6-7-8-9-12-24-17(22)19(2,3)18(23)25-16-11-10-14(21)13-15(16)20/h10-11,13H,4-9,12H2,1-3H3
InChIKey HUWZDMYHBAGNBK-UHFFFAOYSA-N
Mol Weight 417.32 g/mol
Molecular Formula C19H26BrFO4
Exact Mass 416.09985 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 4avlIyTDHMa
Name Dimethylmalonic acid, 2-bromo-4-fluorophenyl octyl ester
Comments Computed using HOSE algorithm
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Exact Mass 416.099850476 u
Formula C19H26BrFO4
InChI InChI=1S/C19H26BrFO4/c1-4-5-6-7-8-9-12-24-17(22)19(2,3)18(23)25-16-11-10-14(21)13-15(16)20/h10-11,13H,4-9,12H2,1-3H3
InChIKey HUWZDMYHBAGNBK-UHFFFAOYSA-N
Molecular Weight 417.315 g/mol
SMILES CCCCCCCCOC(C(C(OC1=CC=C(C=C1Br)F)=O)(C)C)=O