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

View entire compound with spectra: 1 NMR

Isophthalic acid, 4-chloro-3-methylphenyl hexyl ester
SpectraBase Compound ID FjHJeBwf0Js
InChI InChI=1S/C21H23ClO4/c1-3-4-5-6-12-25-20(23)16-8-7-9-17(14-16)21(24)26-18-10-11-19(22)15(2)13-18/h7-11,13-14H,3-6,12H2,1-2H3
InChIKey RCPYFJCPLQOTIO-UHFFFAOYSA-N
Mol Weight 374.86 g/mol
Molecular Formula C21H23ClO4
Exact Mass 374.128487 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID CnoQaIeaBgK
Name Isophthalic acid, 4-chloro-3-methylphenyl hexyl ester
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 374.128486917 u
Formula C21H23ClO4
InChI InChI=1S/C21H23ClO4/c1-3-4-5-6-12-25-20(23)16-8-7-9-17(14-16)21(24)26-18-10-11-19(22)15(2)13-18/h7-11,13-14H,3-6,12H2,1-2H3
InChIKey RCPYFJCPLQOTIO-UHFFFAOYSA-N
Molecular Weight 374.864 g/mol
SMILES C1=C(C=C(C(=C1)Cl)C)OC(C1=CC(=CC=C1)C(OCCCCCC)=O)=O