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Isophthalic acid, (2-chlorocyclohexyl)methyl pentyl ester

View entire compound with spectra: 1 NMR

Isophthalic acid, (2-chlorocyclohexyl)methyl pentyl ester
SpectraBase Compound ID EejK6DFhRJ5
InChI InChI=1S/C20H27ClO4/c1-2-3-6-12-24-19(22)15-9-7-10-16(13-15)20(23)25-14-17-8-4-5-11-18(17)21/h7,9-10,13,17-18H,2-6,8,11-12,14H2,1H3
InChIKey NJQIUCFJYPWOMA-UHFFFAOYSA-N
Mol Weight 366.89 g/mol
Molecular Formula C20H27ClO4
Exact Mass 366.159787 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 60efLF4Kn5l
Name Isophthalic acid, (2-chlorocyclohexyl)methyl pentyl ester
Comments Computed using HOSE algorithm
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Exact Mass 366.159787045 u
Formula C20H27ClO4
InChI InChI=1S/C20H27ClO4/c1-2-3-6-12-24-19(22)15-9-7-10-16(13-15)20(23)25-14-17-8-4-5-11-18(17)21/h7,9-10,13,17-18H,2-6,8,11-12,14H2,1H3
InChIKey NJQIUCFJYPWOMA-UHFFFAOYSA-N
Molecular Weight 366.885 g/mol
SMILES C(OC(C1=CC(=CC=C1)C(OCCCCC)=O)=O)C1CCCCC1Cl