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Isophthalic acid, 2,5-dimethylphenyl hexyl ester

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Isophthalic acid, 2,5-dimethylphenyl hexyl ester
SpectraBase Compound ID 34H5EZmLSOd
InChI InChI=1S/C22H26O4/c1-4-5-6-7-13-25-21(23)18-9-8-10-19(15-18)22(24)26-20-14-16(2)11-12-17(20)3/h8-12,14-15H,4-7,13H2,1-3H3
InChIKey UASCUGCCPFDALB-UHFFFAOYSA-N
Mol Weight 354.45 g/mol
Molecular Formula C22H26O4
Exact Mass 354.183109 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID BIl3gIUrMG7
Name Isophthalic acid, 2,5-dimethylphenyl hexyl ester
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 354.183109313 u
Formula C22H26O4
InChI InChI=1S/C22H26O4/c1-4-5-6-7-13-25-21(23)18-9-8-10-19(15-18)22(24)26-20-14-16(2)11-12-17(20)3/h8-12,14-15H,4-7,13H2,1-3H3
InChIKey UASCUGCCPFDALB-UHFFFAOYSA-N
Molecular Weight 354.446 g/mol
SMILES CC1=C(C=C(C=C1)C)OC(C1=CC(=CC=C1)C(OCCCCCC)=O)=O