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

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Phthalic acid, 4-chloro-3-methylphenyl neopentyl ester
SpectraBase Compound ID 2qcZ3KzNpzJ
InChI InChI=1S/C20H21ClO4/c1-13-11-14(9-10-17(13)21)25-19(23)16-8-6-5-7-15(16)18(22)24-12-20(2,3)4/h5-11H,12H2,1-4H3
InChIKey NLRCYJGPVJTIIC-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 ErU6Nlw4XIc
Name Phthalic acid, 4-chloro-3-methylphenyl neopentyl ester
Comments Computed using HOSE algorithm
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Exact Mass 360.112836852 u
Formula C20H21ClO4
InChI InChI=1S/C20H21ClO4/c1-13-11-14(9-10-17(13)21)25-19(23)16-8-6-5-7-15(16)18(22)24-12-20(2,3)4/h5-11H,12H2,1-4H3
InChIKey NLRCYJGPVJTIIC-UHFFFAOYSA-N
Molecular Weight 360.837 g/mol
SMILES C1=C(C=C(C(=C1)Cl)C)OC(=O)C1=C(C=CC=C1)C(OCC(C)(C)C)=O