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Phthalic acid, 4-chloro-3-methylphenyl pentyl ester
SpectraBase Compound ID Bcg33c2s2WX
InChI InChI=1S/C20H21ClO4/c1-3-4-7-12-24-19(22)16-8-5-6-9-17(16)20(23)25-15-10-11-18(21)14(2)13-15/h5-6,8-11,13H,3-4,7,12H2,1-2H3
InChIKey KHWVPHFBLGNKMN-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 4MbbPPucxZb
Name Phthalic acid, 4-chloro-3-methylphenyl pentyl ester
Comments Computed using HOSE algorithm
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Exact Mass 360.112836852 u
Formula C20H21ClO4
InChI InChI=1S/C20H21ClO4/c1-3-4-7-12-24-19(22)16-8-5-6-9-17(16)20(23)25-15-10-11-18(21)14(2)13-15/h5-6,8-11,13H,3-4,7,12H2,1-2H3
InChIKey KHWVPHFBLGNKMN-UHFFFAOYSA-N
Molecular Weight 360.837 g/mol
SMILES C(C1=C(C(OCCCCC)=O)C=CC=C1)(OC1=CC=C(C(=C1)C)Cl)=O