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1,2-Cyclohexanedicarboxylic acid, 4-chloro-2-methylphenyl isohexyl ester

View entire compound with spectra: 1 NMR

1,2-Cyclohexanedicarboxylic acid, 4-chloro-2-methylphenyl isohexyl ester
SpectraBase Compound ID BdBocK5saYe
InChI InChI=1S/C21H29ClO4/c1-14(2)7-6-12-25-20(23)17-8-4-5-9-18(17)21(24)26-19-11-10-16(22)13-15(19)3/h10-11,13-14,17-18H,4-9,12H2,1-3H3
InChIKey HISCKIQTJMXHFR-UHFFFAOYSA-N
Mol Weight 380.91 g/mol
Molecular Formula C21H29ClO4
Exact Mass 380.175437 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID DX8sE6UFeeb
Name 1,2-Cyclohexanedicarboxylic acid, 4-chloro-2-methylphenyl isohexyl ester
Comments Computed using HOSE algorithm
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Exact Mass 380.175437110 u
Formula C21H29ClO4
InChI InChI=1S/C21H29ClO4/c1-14(2)7-6-12-25-20(23)17-8-4-5-9-18(17)21(24)26-19-11-10-16(22)13-15(19)3/h10-11,13-14,17-18H,4-9,12H2,1-3H3
InChIKey HISCKIQTJMXHFR-UHFFFAOYSA-N
Molecular Weight 380.912 g/mol
SMILES CC(C)CCCOC(C1C(C(=O)OC2=C(C=C(C=C2)Cl)C)CCCC1)=O