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

View entire compound with spectra: 1 NMR

Diethylmalonic acid, 4-bromo-2-methoxyphenyl octyl ester
SpectraBase Compound ID LfVEAbxUNCL
InChI InChI=1S/C22H33BrO5/c1-5-8-9-10-11-12-15-27-20(24)22(6-2,7-3)21(25)28-18-14-13-17(23)16-19(18)26-4/h13-14,16H,5-12,15H2,1-4H3
InChIKey UZHKNCVEXQNSFV-UHFFFAOYSA-N
Mol Weight 457.4 g/mol
Molecular Formula C22H33BrO5
Exact Mass 456.151137 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 3X6GtN11PUP
Name Diethylmalonic acid, 4-bromo-2-methoxyphenyl octyl ester
Comments Computed using HOSE algorithm
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Exact Mass 456.151137158 u
Formula C22H33BrO5
InChI InChI=1S/C22H33BrO5/c1-5-8-9-10-11-12-15-27-20(24)22(6-2,7-3)21(25)28-18-14-13-17(23)16-19(18)26-4/h13-14,16H,5-12,15H2,1-4H3
InChIKey UZHKNCVEXQNSFV-UHFFFAOYSA-N
Molecular Weight 457.405 g/mol
SMILES C(C(C(OCCCCCCCC)=O)(CC)CC)(OC1=CC=C(C=C1OC)Br)=O