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

View entire compound with spectra: 1 NMR

Diethylmalonic acid, 4-chloro-2-methylphenyl octyl ester
SpectraBase Compound ID Gf9UUPpJYA1
InChI InChI=1S/C22H33ClO4/c1-5-8-9-10-11-12-15-26-20(24)22(6-2,7-3)21(25)27-19-14-13-18(23)16-17(19)4/h13-14,16H,5-12,15H2,1-4H3
InChIKey FOTBYQFMBZSIEI-UHFFFAOYSA-N
Mol Weight 397.0 g/mol
Molecular Formula C22H33ClO4
Exact Mass 396.206737 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID GngVMwZcEQz
Name Diethylmalonic acid, 4-chloro-2-methylphenyl octyl ester
Comments Computed using HOSE algorithm
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Exact Mass 396.206737239 u
Formula C22H33ClO4
InChI InChI=1S/C22H33ClO4/c1-5-8-9-10-11-12-15-26-20(24)22(6-2,7-3)21(25)27-19-14-13-18(23)16-17(19)4/h13-14,16H,5-12,15H2,1-4H3
InChIKey FOTBYQFMBZSIEI-UHFFFAOYSA-N
Molecular Weight 396.955 g/mol
SMILES CCC(C(OCCCCCCCC)=O)(C(OC1=C(C=C(C=C1)Cl)C)=O)CC