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Pimelic acid, 3,5-dichlorobenzyl 4-methyl-2-pentyl ester

View entire compound with spectra: 1 NMR

Pimelic acid, 3,5-dichlorobenzyl 4-methyl-2-pentyl ester
SpectraBase Compound ID 2L0d24oRkNq
InChI InChI=1S/C20H28Cl2O4/c1-14(2)9-15(3)26-20(24)8-6-4-5-7-19(23)25-13-16-10-17(21)12-18(22)11-16/h10-12,14-15H,4-9,13H2,1-3H3
InChIKey OPJIYCVNEVAADW-UHFFFAOYSA-N
Mol Weight 403.35 g/mol
Molecular Formula C20H28Cl2O4
Exact Mass 402.136465 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 6f2LHgYEOLT
Name Pimelic acid, 3,5-dichlorobenzyl 4-methyl-2-pentyl ester
Comments Computed using HOSE algorithm
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Exact Mass 402.136464778 u
Formula C20H28Cl2O4
InChI InChI=1S/C20H28Cl2O4/c1-14(2)9-15(3)26-20(24)8-6-4-5-7-19(23)25-13-16-10-17(21)12-18(22)11-16/h10-12,14-15H,4-9,13H2,1-3H3
InChIKey OPJIYCVNEVAADW-UHFFFAOYSA-N
Molecular Weight 403.346 g/mol
SMILES C(OCC=1C=C(C=C(Cl)C1)Cl)(=O)CCCCCC(OC(CC(C)C)C)=O