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Pimelic acid, 3,5-dichlorobenzyl tridecyl ester

View entire compound with spectra: 1 NMR

Pimelic acid, 3,5-dichlorobenzyl tridecyl ester
SpectraBase Compound ID CNddhSULhUe
InChI InChI=1S/C27H42Cl2O4/c1-2-3-4-5-6-7-8-9-10-11-15-18-32-26(30)16-13-12-14-17-27(31)33-22-23-19-24(28)21-25(29)20-23/h19-21H,2-18,22H2,1H3
InChIKey DLUABQPSSULHDY-UHFFFAOYSA-N
Mol Weight 501.5 g/mol
Molecular Formula C27H42Cl2O4
Exact Mass 500.246015 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID AU2Z3V8VJ5W
Name Pimelic acid, 3,5-dichlorobenzyl tridecyl ester
Comments Computed using HOSE algorithm
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Exact Mass 500.246015228 u
Formula C27H42Cl2O4
InChI InChI=1S/C27H42Cl2O4/c1-2-3-4-5-6-7-8-9-10-11-15-18-32-26(30)16-13-12-14-17-27(31)33-22-23-19-24(28)21-25(29)20-23/h19-21H,2-18,22H2,1H3
InChIKey DLUABQPSSULHDY-UHFFFAOYSA-N
Molecular Weight 501.535 g/mol
SMILES C(OCC=1C=C(C=C(Cl)C1)Cl)(=O)CCCCCC(OCCCCCCCCCCCCC)=O