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Fumaric acid, 2-isopropoxyphenyl 8-chlorooctyl ester

View entire compound with spectra: 1 NMR

Fumaric acid, 2-isopropoxyphenyl 8-chlorooctyl ester
SpectraBase Compound ID DshMHEaWSf0
InChI InChI=1S/C21H29ClO5/c1-17(2)26-18-11-7-8-12-19(18)27-21(24)14-13-20(23)25-16-10-6-4-3-5-9-15-22/h7-8,11-14,17H,3-6,9-10,15-16H2,1-2H3/b14-13+
InChIKey PFPALQAZHAFJKV-BUHFOSPRSA-N
Mol Weight 396.91 g/mol
Molecular Formula C21H29ClO5
Exact Mass 396.170352 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID I5tpuXSqjVJ
Name Fumaric acid, 2-isopropoxyphenyl 8-chlorooctyl ester
Comments Computed using HOSE algorithm
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Exact Mass 396.170351729 u
Formula C21H29ClO5
InChI InChI=1S/C21H29ClO5/c1-17(2)26-18-11-7-8-12-19(18)27-21(24)14-13-20(23)25-16-10-6-4-3-5-9-15-22/h7-8,11-14,17H,3-6,9-10,15-16H2,1-2H3/b14-13+
InChIKey PFPALQAZHAFJKV-BUHFOSPRSA-N
Molecular Weight 396.911 g/mol
SMILES C(\C=C\C(OCCCCCCCCCl)=O)(OC1=C(C=CC=C1)OC(C)C)=O