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1,2-Cyclohexanedicarboxylic acid, 2,5-dichlorophenyl heptyl ester

View entire compound with spectra: 1 NMR

1,2-Cyclohexanedicarboxylic acid, 2,5-dichlorophenyl heptyl ester
SpectraBase Compound ID 1QwtArCtBMa
InChI InChI=1S/C21H28Cl2O4/c1-2-3-4-5-8-13-26-20(24)16-9-6-7-10-17(16)21(25)27-19-14-15(22)11-12-18(19)23/h11-12,14,16-17H,2-10,13H2,1H3
InChIKey YCVKJHMWLMEYMW-UHFFFAOYSA-N
Mol Weight 415.36 g/mol
Molecular Formula C21H28Cl2O4
Exact Mass 414.136465 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 5bL1Q2sziEq
Name 1,2-Cyclohexanedicarboxylic acid, 2,5-dichlorophenyl heptyl ester
Comments Computed using HOSE algorithm
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Exact Mass 414.136464778 u
Formula C21H28Cl2O4
InChI InChI=1S/C21H28Cl2O4/c1-2-3-4-5-8-13-26-20(24)16-9-6-7-10-17(16)21(25)27-19-14-15(22)11-12-18(19)23/h11-12,14,16-17H,2-10,13H2,1H3
InChIKey YCVKJHMWLMEYMW-UHFFFAOYSA-N
Molecular Weight 415.357 g/mol
SMILES C(C1CCCCC1C(OCCCCCCC)=O)(=O)OC1=CC(=CC=C1Cl)Cl