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Sebacic acid, 2-chloro-5-methylphenyl isohexyl ester

View entire compound with spectra: 1 NMR

Sebacic acid, 2-chloro-5-methylphenyl isohexyl ester
SpectraBase Compound ID CLDNCCEU6u
InChI InChI=1S/C23H35ClO4/c1-18(2)11-10-16-27-22(25)12-8-6-4-5-7-9-13-23(26)28-21-17-19(3)14-15-20(21)24/h14-15,17-18H,4-13,16H2,1-3H3
InChIKey WDVHCQAVKUFGRC-UHFFFAOYSA-N
Mol Weight 411.0 g/mol
Molecular Formula C23H35ClO4
Exact Mass 410.222387 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 5t3IcAT2WNT
Name Sebacic acid, 2-chloro-5-methylphenyl isohexyl ester
Comments Computed using HOSE algorithm
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Exact Mass 410.222387303 u
Formula C23H35ClO4
InChI InChI=1S/C23H35ClO4/c1-18(2)11-10-16-27-22(25)12-8-6-4-5-7-9-13-23(26)28-21-17-19(3)14-15-20(21)24/h14-15,17-18H,4-13,16H2,1-3H3
InChIKey WDVHCQAVKUFGRC-UHFFFAOYSA-N
Molecular Weight 410.982 g/mol
SMILES C(CCCC(OC1=CC(C)=CC=C1Cl)=O)CCCCC(OCCCC(C)C)=O