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Isophthalic acid, 2-chloro-5-methylphenyl isohexyl ester

View entire compound with spectra: 1 NMR

Isophthalic acid, 2-chloro-5-methylphenyl isohexyl ester
SpectraBase Compound ID BomNbvfZov7
InChI InChI=1S/C21H23ClO4/c1-14(2)6-5-11-25-20(23)16-7-4-8-17(13-16)21(24)26-19-12-15(3)9-10-18(19)22/h4,7-10,12-14H,5-6,11H2,1-3H3
InChIKey ANXSWQNHBUZXEO-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 1BoV7X9ntmD
Name Isophthalic acid, 2-chloro-5-methylphenyl isohexyl 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/c1-14(2)6-5-11-25-20(23)16-7-4-8-17(13-16)21(24)26-19-12-15(3)9-10-18(19)22/h4,7-10,12-14H,5-6,11H2,1-3H3
InChIKey ANXSWQNHBUZXEO-UHFFFAOYSA-N
Molecular Weight 374.864 g/mol
SMILES C1=C(C=CC=C1C(OC1=CC(C)=CC=C1Cl)=O)C(=O)OCCCC(C)C