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Sebacic acid, 2,5-dichlorobenzyl heptyl ester

View entire compound with spectra: 1 NMR

Sebacic acid, 2,5-dichlorobenzyl heptyl ester
SpectraBase Compound ID KUWaOmj9Wrh
InChI InChI=1S/C24H36Cl2O4/c1-2-3-4-9-12-17-29-23(27)13-10-7-5-6-8-11-14-24(28)30-19-20-18-21(25)15-16-22(20)26/h15-16,18H,2-14,17,19H2,1H3
InChIKey NPWGIMLPSHOCNK-UHFFFAOYSA-N
Mol Weight 459.5 g/mol
Molecular Formula C24H36Cl2O4
Exact Mass 458.199065 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID EoWtZr4uUfj
Name Sebacic acid, 2,5-dichlorobenzyl heptyl ester
Comments Computed using HOSE algorithm
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Exact Mass 458.199065035 u
Formula C24H36Cl2O4
InChI InChI=1S/C24H36Cl2O4/c1-2-3-4-9-12-17-29-23(27)13-10-7-5-6-8-11-14-24(28)30-19-20-18-21(25)15-16-22(20)26/h15-16,18H,2-14,17,19H2,1H3
InChIKey NPWGIMLPSHOCNK-UHFFFAOYSA-N
Molecular Weight 459.454 g/mol
SMILES C(CCCCCCC(OCCCCCCC)=O)CC(OCC1=CC(=CC=C1Cl)Cl)=O