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

View entire compound with spectra: 1 NMR

Isophthalic acid, 4-chloro-3-methylphenyl pentyl ester
SpectraBase Compound ID B3bjnj12PGe
InChI InChI=1S/C20H21ClO4/c1-3-4-5-11-24-19(22)15-7-6-8-16(13-15)20(23)25-17-9-10-18(21)14(2)12-17/h6-10,12-13H,3-5,11H2,1-2H3
InChIKey UTFKHQRZPUTQDH-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 J22FXbhd7Xm
Name Isophthalic acid, 4-chloro-3-methylphenyl pentyl ester
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 360.112836852 u
Formula C20H21ClO4
InChI InChI=1S/C20H21ClO4/c1-3-4-5-11-24-19(22)15-7-6-8-16(13-15)20(23)25-17-9-10-18(21)14(2)12-17/h6-10,12-13H,3-5,11H2,1-2H3
InChIKey UTFKHQRZPUTQDH-UHFFFAOYSA-N
Molecular Weight 360.837 g/mol
SMILES C1=C(C=C(C(=C1)Cl)C)OC(C1=CC(=CC=C1)C(OCCCCC)=O)=O