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Terephthalic acid, 4-chloro-3-methylphenyl pentyl ester

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Terephthalic acid, 4-chloro-3-methylphenyl pentyl ester
SpectraBase Compound ID EwO6mCzbTuN
InChI InChI=1S/C20H21ClO4/c1-3-4-5-12-24-19(22)15-6-8-16(9-7-15)20(23)25-17-10-11-18(21)14(2)13-17/h6-11,13H,3-5,12H2,1-2H3
InChIKey AKYROMBUTCQJTL-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 EOZdR5m77WD
Name Terephthalic 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/c1-3-4-5-12-24-19(22)15-6-8-16(9-7-15)20(23)25-17-10-11-18(21)14(2)13-17/h6-11,13H,3-5,12H2,1-2H3
InChIKey AKYROMBUTCQJTL-UHFFFAOYSA-N
Molecular Weight 360.837 g/mol
SMILES C(C1=CC=C(C=C1)C(OCCCCC)=O)(OC1=CC=C(C(=C1)C)Cl)=O