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Pimelic acid, decyl 2,5-dichlorophenyl ester

View entire compound with spectra: 1 NMR

Pimelic acid, decyl 2,5-dichlorophenyl ester
SpectraBase Compound ID DHe9k7ho7qL
InChI InChI=1S/C23H34Cl2O4/c1-2-3-4-5-6-7-8-12-17-28-22(26)13-10-9-11-14-23(27)29-21-18-19(24)15-16-20(21)25/h15-16,18H,2-14,17H2,1H3
InChIKey CLLCZYWHXLSTFF-UHFFFAOYSA-N
Mol Weight 445.4 g/mol
Molecular Formula C23H34Cl2O4
Exact Mass 444.183415 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 5fFLyZfjENH
Name Pimelic acid, decyl 2,5-dichlorophenyl ester
Comments Computed using HOSE algorithm
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Exact Mass 444.183414971 u
Formula C23H34Cl2O4
InChI InChI=1S/C23H34Cl2O4/c1-2-3-4-5-6-7-8-12-17-28-22(26)13-10-9-11-14-23(27)29-21-18-19(24)15-16-20(21)25/h15-16,18H,2-14,17H2,1H3
InChIKey CLLCZYWHXLSTFF-UHFFFAOYSA-N
Molecular Weight 445.427 g/mol
SMILES C(CCCC(OCCCCCCCCCC)=O)CC(OC=1C=C(C=CC1Cl)Cl)=O