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Sebacic acid, 3-chlorophenyl isohexyl ester

View entire compound with spectra: 1 NMR

Sebacic acid, 3-chlorophenyl isohexyl ester
SpectraBase Compound ID 60WhrbbTSHI
InChI InChI=1S/C22H33ClO4/c1-18(2)11-10-16-26-21(24)14-7-5-3-4-6-8-15-22(25)27-20-13-9-12-19(23)17-20/h9,12-13,17-18H,3-8,10-11,14-16H2,1-2H3
InChIKey VKFODDISUKQPNT-UHFFFAOYSA-N
Mol Weight 397.0 g/mol
Molecular Formula C22H33ClO4
Exact Mass 396.206737 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 1D01NFqIipV
Name Sebacic acid, 3-chlorophenyl isohexyl ester
Comments Computed using HOSE algorithm
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Exact Mass 396.206737239 u
Formula C22H33ClO4
InChI InChI=1S/C22H33ClO4/c1-18(2)11-10-16-26-21(24)14-7-5-3-4-6-8-15-22(25)27-20-13-9-12-19(23)17-20/h9,12-13,17-18H,3-8,10-11,14-16H2,1-2H3
InChIKey VKFODDISUKQPNT-UHFFFAOYSA-N
Molecular Weight 396.955 g/mol
SMILES C(CCCCCCCC(OC1=CC=CC(=C1)Cl)=O)C(OCCCC(C)C)=O