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Sebacic acid, butyl 3-nitro-4-chlorobenzyl ester

View entire compound with spectra: 1 NMR

Sebacic acid, butyl 3-nitro-4-chlorobenzyl ester
SpectraBase Compound ID 2dSsgfbkd2J
InChI InChI=1S/C21H30ClNO6/c1-2-3-14-28-20(24)10-8-6-4-5-7-9-11-21(25)29-16-17-12-13-18(22)19(15-17)23(26)27/h12-13,15H,2-11,14,16H2,1H3
InChIKey MREIKSHXVOZWID-UHFFFAOYSA-N
Mol Weight 427.93 g/mol
Molecular Formula C21H30ClNO6
Exact Mass 427.176165 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID Cp6BUcMlkvI
Name Sebacic acid, butyl 3-nitro-4-chlorobenzyl ester
Comments Computed using HOSE algorithm
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Exact Mass 427.176165384 u
Formula C21H30ClNO6
InChI InChI=1S/C21H30ClNO6/c1-2-3-14-28-20(24)10-8-6-4-5-7-9-11-21(25)29-16-17-12-13-18(22)19(15-17)23(26)27/h12-13,15H,2-11,14,16H2,1H3
InChIKey MREIKSHXVOZWID-UHFFFAOYSA-N
Molecular Weight 427.925 g/mol
SMILES C(CCCCCCC(OCCCC)=O)CC(OCC1=CC(=C(C=C1)Cl)N(=O)=O)=O