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Phthalic acid, 4-chlorobenzyl isohexyl ester

View entire compound with spectra: 1 NMR

Phthalic acid, 4-chlorobenzyl isohexyl ester
SpectraBase Compound ID C1aPENrO3dD
InChI InChI=1S/C21H23ClO4/c1-15(2)6-5-13-25-20(23)18-7-3-4-8-19(18)21(24)26-14-16-9-11-17(22)12-10-16/h3-4,7-12,15H,5-6,13-14H2,1-2H3
InChIKey PVANENGKTCSAMW-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 A6NesLrluA6
Name Phthalic acid, 4-chlorobenzyl isohexyl ester
Comments Computed using HOSE algorithm
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Exact Mass 374.128486917 u
Formula C21H23ClO4
InChI InChI=1S/C21H23ClO4/c1-15(2)6-5-13-25-20(23)18-7-3-4-8-19(18)21(24)26-14-16-9-11-17(22)12-10-16/h3-4,7-12,15H,5-6,13-14H2,1-2H3
InChIKey PVANENGKTCSAMW-UHFFFAOYSA-N
Molecular Weight 374.864 g/mol
SMILES C1=C(C(=CC=C1)C(=O)OCCCC(C)C)C(=O)OCC1=CC=C(C=C1)Cl