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Sebacic acid, 4-chloro-3-methylphenyl isohexyl ester

View entire compound with spectra: 1 NMR

Sebacic acid, 4-chloro-3-methylphenyl isohexyl ester
SpectraBase Compound ID 5vuJ1vYFROw
InChI InChI=1S/C23H35ClO4/c1-18(2)11-10-16-27-22(25)12-8-6-4-5-7-9-13-23(26)28-20-14-15-21(24)19(3)17-20/h14-15,17-18H,4-13,16H2,1-3H3
InChIKey VMHOTQJALBALPO-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 FaibQT5jhwi
Name Sebacic acid, 4-chloro-3-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)28-20-14-15-21(24)19(3)17-20/h14-15,17-18H,4-13,16H2,1-3H3
InChIKey VMHOTQJALBALPO-UHFFFAOYSA-N
Molecular Weight 410.982 g/mol
SMILES C(CCCCCCC(OC1=CC(C)=C(C=C1)Cl)=O)CC(OCCCC(C)C)=O