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Phthalic acid, 4-chloro-3-methylphenyl 2-pentyl ester

View entire compound with spectra: 1 NMR

Phthalic acid, 4-chloro-3-methylphenyl 2-pentyl ester
SpectraBase Compound ID Ckn3dATfc76
InChI InChI=1S/C20H21ClO4/c1-4-7-14(3)24-19(22)16-8-5-6-9-17(16)20(23)25-15-10-11-18(21)13(2)12-15/h5-6,8-12,14H,4,7H2,1-3H3
InChIKey MOPXLVPKMRZOMT-UHFFFAOYSA-N
Mol Weight 360.84 g/mol
Molecular Formula C20H21ClO4
Exact Mass 360.112837 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 8pTeWctYbgB
Name Phthalic acid, 4-chloro-3-methylphenyl 2-pentyl ester
Comments Computed using HOSE algorithm
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Exact Mass 360.112836852 u
Formula C20H21ClO4
InChI InChI=1S/C20H21ClO4/c1-4-7-14(3)24-19(22)16-8-5-6-9-17(16)20(23)25-15-10-11-18(21)13(2)12-15/h5-6,8-12,14H,4,7H2,1-3H3
InChIKey MOPXLVPKMRZOMT-UHFFFAOYSA-N
Molecular Weight 360.837 g/mol
SMILES C1=C(C(=CC=C1)C(OC(C)CCC)=O)C(OC1=CC=C(C(=C1)C)Cl)=O