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

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cis-Cyclohex-4-en-1,2-dicarboxylic acid, 4-chloro-3-methylphenyl octyl ester
SpectraBase Compound ID D5F6BiYkWsx
InChI InChI=1S/C23H31ClO4/c1-3-4-5-6-7-10-15-27-22(25)19-11-8-9-12-20(19)23(26)28-18-13-14-21(24)17(2)16-18/h8-9,13-14,16,19-20H,3-7,10-12,15H2,1-2H3
InChIKey XJIFPKVWAFBEAL-UHFFFAOYSA-N
Mol Weight 406.95 g/mol
Molecular Formula C23H31ClO4
Exact Mass 406.191087 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID GJElZOjCsOA
Name cis-Cyclohex-4-en-1,2-dicarboxylic acid, 4-chloro-3-methylphenyl octyl ester
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 406.191087174 u
Formula C23H31ClO4
InChI InChI=1S/C23H31ClO4/c1-3-4-5-6-7-10-15-27-22(25)19-11-8-9-12-20(19)23(26)28-18-13-14-21(24)17(2)16-18/h8-9,13-14,16,19-20H,3-7,10-12,15H2,1-2H3
InChIKey XJIFPKVWAFBEAL-UHFFFAOYSA-N
Molecular Weight 406.950 g/mol
SMILES C=1CC(C(CC1)C(OCCCCCCCC)=O)C(=O)OC=1C=CC(=C(C)C1)Cl