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1,2-Cyclohexanedicarboxylic acid, 4-chloro-3-methylphenyl isohexyl ester

View entire compound with spectra: 1 NMR

1,2-Cyclohexanedicarboxylic acid, 4-chloro-3-methylphenyl isohexyl ester
SpectraBase Compound ID 9Tr7KDG5bsG
InChI InChI=1S/C21H29ClO4/c1-14(2)7-6-12-25-20(23)17-8-4-5-9-18(17)21(24)26-16-10-11-19(22)15(3)13-16/h10-11,13-14,17-18H,4-9,12H2,1-3H3
InChIKey MWBBLORVHUOWHG-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 Fuj8xgLzmDQ
Name 1,2-Cyclohexanedicarboxylic acid, 4-chloro-3-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)26-16-10-11-19(22)15(3)13-16/h10-11,13-14,17-18H,4-9,12H2,1-3H3
InChIKey MWBBLORVHUOWHG-UHFFFAOYSA-N
Molecular Weight 380.912 g/mol
SMILES C1CC(C(CC1)C(=O)OC1=CC=C(C(=C1)C)Cl)C(OCCCC(C)C)=O