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Isophthalic acid, (2-chlorocyclohexyl)methyl heptyl ester

View entire compound with spectra: 1 NMR

Isophthalic acid, (2-chlorocyclohexyl)methyl heptyl ester
SpectraBase Compound ID 6uRub8NO7Cu
InChI InChI=1S/C22H31ClO4/c1-2-3-4-5-8-14-26-21(24)17-11-9-12-18(15-17)22(25)27-16-19-10-6-7-13-20(19)23/h9,11-12,15,19-20H,2-8,10,13-14,16H2,1H3
InChIKey IHEFHSFJEJWNKH-UHFFFAOYSA-N
Mol Weight 394.94 g/mol
Molecular Formula C22H31ClO4
Exact Mass 394.191087 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID E75tU6mbOcv
Name Isophthalic acid, (2-chlorocyclohexyl)methyl heptyl ester
Comments Computed using HOSE algorithm
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Exact Mass 394.191087174 u
Formula C22H31ClO4
InChI InChI=1S/C22H31ClO4/c1-2-3-4-5-8-14-26-21(24)17-11-9-12-18(15-17)22(25)27-16-19-10-6-7-13-20(19)23/h9,11-12,15,19-20H,2-8,10,13-14,16H2,1H3
InChIKey IHEFHSFJEJWNKH-UHFFFAOYSA-N
Molecular Weight 394.939 g/mol
SMILES C1(CCCCC1Cl)COC(C1=CC(=CC=C1)C(OCCCCCCC)=O)=O