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

View entire compound with spectra: 1 NMR

Diethylmalonic acid, 4-bromo-2-methoxyphenyl heptyl ester
SpectraBase Compound ID Cmg3oqdpGZE
InChI InChI=1S/C21H31BrO5/c1-5-8-9-10-11-14-26-19(23)21(6-2,7-3)20(24)27-17-13-12-16(22)15-18(17)25-4/h12-13,15H,5-11,14H2,1-4H3
InChIKey QWDVFMQFYJNLFO-UHFFFAOYSA-N
Mol Weight 443.38 g/mol
Molecular Formula C21H31BrO5
Exact Mass 442.135487 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID H5ZdpvUO8ns
Name Diethylmalonic acid, 4-bromo-2-methoxyphenyl heptyl ester
Comments Computed using HOSE algorithm
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Exact Mass 442.135487093 u
Formula C21H31BrO5
InChI InChI=1S/C21H31BrO5/c1-5-8-9-10-11-14-26-19(23)21(6-2,7-3)20(24)27-17-13-12-16(22)15-18(17)25-4/h12-13,15H,5-11,14H2,1-4H3
InChIKey QWDVFMQFYJNLFO-UHFFFAOYSA-N
Molecular Weight 443.378 g/mol
SMILES C(C(C(OCCCCCCC)=O)(CC)CC)(OC1=CC=C(C=C1OC)Br)=O