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Isophthalic acid, 2-chloro-5-methylphenyl heptyl ester

View entire compound with spectra: 1 NMR

Isophthalic acid, 2-chloro-5-methylphenyl heptyl ester
SpectraBase Compound ID D5GHtNQIUNE
InChI InChI=1S/C22H25ClO4/c1-3-4-5-6-7-13-26-21(24)17-9-8-10-18(15-17)22(25)27-20-14-16(2)11-12-19(20)23/h8-12,14-15H,3-7,13H2,1-2H3
InChIKey AFOLSICZMGJBHO-UHFFFAOYSA-N
Mol Weight 388.89 g/mol
Molecular Formula C22H25ClO4
Exact Mass 388.144137 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 9WHIlTA2s0b
Name Isophthalic acid, 2-chloro-5-methylphenyl heptyl ester
Comments Computed using HOSE algorithm
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Exact Mass 388.144136981 u
Formula C22H25ClO4
InChI InChI=1S/C22H25ClO4/c1-3-4-5-6-7-13-26-21(24)17-9-8-10-18(15-17)22(25)27-20-14-16(2)11-12-19(20)23/h8-12,14-15H,3-7,13H2,1-2H3
InChIKey AFOLSICZMGJBHO-UHFFFAOYSA-N
Molecular Weight 388.891 g/mol
SMILES C1=C(C=CC=C1C(OC1=CC(C)=CC=C1Cl)=O)C(=O)OCCCCCCC