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Diethylmalonic acid, 4-bromo-2-methoxyphenyl pentyl ester

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Diethylmalonic acid, 4-bromo-2-methoxyphenyl pentyl ester
SpectraBase Compound ID 7jMV4wZeCRs
InChI InChI=1S/C19H27BrO5/c1-5-8-9-12-24-17(21)19(6-2,7-3)18(22)25-15-11-10-14(20)13-16(15)23-4/h10-11,13H,5-9,12H2,1-4H3
InChIKey NEKOTBFAMMLUQK-UHFFFAOYSA-N
Mol Weight 415.32 g/mol
Molecular Formula C19H27BrO5
Exact Mass 414.104187 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 13rULlTvdTk
Name Diethylmalonic acid, 4-bromo-2-methoxyphenyl pentyl ester
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 414.104186964 u
Formula C19H27BrO5
InChI InChI=1S/C19H27BrO5/c1-5-8-9-12-24-17(21)19(6-2,7-3)18(22)25-15-11-10-14(20)13-16(15)23-4/h10-11,13H,5-9,12H2,1-4H3
InChIKey NEKOTBFAMMLUQK-UHFFFAOYSA-N
Molecular Weight 415.324 g/mol
SMILES C(C(C(OCCCCC)=O)(CC)CC)(OC1=CC=C(C=C1OC)Br)=O