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

View entire compound with spectra: 1 NMR

Diethylmalonic acid, 2-chloro-4-methoxyphenyl octyl ester
SpectraBase Compound ID 2J4dbCH3HiX
InChI InChI=1S/C22H33ClO5/c1-5-8-9-10-11-12-15-27-20(24)22(6-2,7-3)21(25)28-19-14-13-17(26-4)16-18(19)23/h13-14,16H,5-12,15H2,1-4H3
InChIKey FWJQXODVFDWQSK-UHFFFAOYSA-N
Mol Weight 413.0 g/mol
Molecular Formula C22H33ClO5
Exact Mass 412.201652 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID DZLcoqWWFIi
Name Diethylmalonic acid, 2-chloro-4-methoxyphenyl octyl ester
Comments Computed using HOSE algorithm
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Exact Mass 412.201651858 u
Formula C22H33ClO5
InChI InChI=1S/C22H33ClO5/c1-5-8-9-10-11-12-15-27-20(24)22(6-2,7-3)21(25)28-19-14-13-17(26-4)16-18(19)23/h13-14,16H,5-12,15H2,1-4H3
InChIKey FWJQXODVFDWQSK-UHFFFAOYSA-N
Molecular Weight 412.954 g/mol
SMILES C(C(C(OCCCCCCCC)=O)(CC)CC)(OC1=CC=C(OC)C=C1Cl)=O