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Isophthalic acid, 4-chloro-3-methylphenyl isohexyl ester

View entire compound with spectra: 1 NMR

Isophthalic acid, 4-chloro-3-methylphenyl isohexyl ester
SpectraBase Compound ID 98MEmVF8XDJ
InChI InChI=1S/C21H23ClO4/c1-14(2)6-5-11-25-20(23)16-7-4-8-17(13-16)21(24)26-18-9-10-19(22)15(3)12-18/h4,7-10,12-14H,5-6,11H2,1-3H3
InChIKey NJACJGXKEZMQIY-UHFFFAOYSA-N
Mol Weight 374.86 g/mol
Molecular Formula C21H23ClO4
Exact Mass 374.128487 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 8ZPi2lFL4iI
Name Isophthalic acid, 4-chloro-3-methylphenyl isohexyl ester
Comments Computed using HOSE algorithm
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Exact Mass 374.128486917 u
Formula C21H23ClO4
InChI InChI=1S/C21H23ClO4/c1-14(2)6-5-11-25-20(23)16-7-4-8-17(13-16)21(24)26-18-9-10-19(22)15(3)12-18/h4,7-10,12-14H,5-6,11H2,1-3H3
InChIKey NJACJGXKEZMQIY-UHFFFAOYSA-N
Molecular Weight 374.864 g/mol
SMILES C1=C(C=C(C(=C1)Cl)C)OC(C1=CC(=CC=C1)C(OCCCC(C)C)=O)=O