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

View entire compound with spectra: 1 NMR

Phthalic acid, 4-chloro-3-methylphenyl isohexyl ester
SpectraBase Compound ID 9Lb3JviHM54
InChI InChI=1S/C21H23ClO4/c1-14(2)7-6-12-25-20(23)17-8-4-5-9-18(17)21(24)26-16-10-11-19(22)15(3)13-16/h4-5,8-11,13-14H,6-7,12H2,1-3H3
InChIKey YIXPBGWXLLUWDA-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 I5P0pAmF6Gh
Name Phthalic 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)7-6-12-25-20(23)17-8-4-5-9-18(17)21(24)26-16-10-11-19(22)15(3)13-16/h4-5,8-11,13-14H,6-7,12H2,1-3H3
InChIKey YIXPBGWXLLUWDA-UHFFFAOYSA-N
Molecular Weight 374.864 g/mol
SMILES CC(C)CCCOC(C=1C(C(OC2=CC=C(C(=C2)C)Cl)=O)=CC=CC1)=O