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cis-Cyclohex-4-en-1,2-dicarboxylic acid, 4-chloro-3-methylphenyl isohexyl ester

View entire compound with spectra: 1 NMR

cis-Cyclohex-4-en-1,2-dicarboxylic acid, 4-chloro-3-methylphenyl isohexyl ester
SpectraBase Compound ID L9Wx7KSWwlu
InChI InChI=1S/C21H27ClO4/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/h4-5,10-11,13-14,17-18H,6-9,12H2,1-3H3
InChIKey BQKFMTAKHDLQLJ-UHFFFAOYSA-N
Mol Weight 378.9 g/mol
Molecular Formula C21H27ClO4
Exact Mass 378.159787 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 9FGiF7TEvgK
Name cis-Cyclohex-4-en-1,2-dicarboxylic acid, 4-chloro-3-methylphenyl isohexyl ester
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 378.159787045 u
Formula C21H27ClO4
InChI InChI=1S/C21H27ClO4/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/h4-5,10-11,13-14,17-18H,6-9,12H2,1-3H3
InChIKey BQKFMTAKHDLQLJ-UHFFFAOYSA-N
Molecular Weight 378.896 g/mol
SMILES C=1CC(C(CC1)C(OCCCC(C)C)=O)C(=O)OC=1C=CC(=C(C)C1)Cl