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

View entire compound with spectra: 1 NMR

Diethylmalonic acid, 2-chloro-4-methoxyphenyl undecyl ester
SpectraBase Compound ID 4g8KQLWmN1D
InChI InChI=1S/C25H39ClO5/c1-5-8-9-10-11-12-13-14-15-18-30-23(27)25(6-2,7-3)24(28)31-22-17-16-20(29-4)19-21(22)26/h16-17,19H,5-15,18H2,1-4H3
InChIKey XSUPMHJTEJIQDA-UHFFFAOYSA-N
Mol Weight 455.0 g/mol
Molecular Formula C25H39ClO5
Exact Mass 454.248602 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 7cWv118EG4U
Name Diethylmalonic acid, 2-chloro-4-methoxyphenyl undecyl ester
Comments Computed using HOSE algorithm
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Exact Mass 454.248602051 u
Formula C25H39ClO5
InChI InChI=1S/C25H39ClO5/c1-5-8-9-10-11-12-13-14-15-18-30-23(27)25(6-2,7-3)24(28)31-22-17-16-20(29-4)19-21(22)26/h16-17,19H,5-15,18H2,1-4H3
InChIKey XSUPMHJTEJIQDA-UHFFFAOYSA-N
Molecular Weight 455.035 g/mol
SMILES C(C(C(OCCCCCCCCCCC)=O)(CC)CC)(OC1=CC=C(OC)C=C1Cl)=O