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Isophthalic acid, 3,4-dimethylphenyl isohexyl ester

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Isophthalic acid, 3,4-dimethylphenyl isohexyl ester
SpectraBase Compound ID HSMjNaemCgn
InChI InChI=1S/C22H26O4/c1-15(2)7-6-12-25-21(23)18-8-5-9-19(14-18)22(24)26-20-11-10-16(3)17(4)13-20/h5,8-11,13-15H,6-7,12H2,1-4H3
InChIKey SFWJPGLOIJPOLS-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 8PwyS4DD9Vo
Name Isophthalic acid, 3,4-dimethylphenyl isohexyl 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/c1-15(2)7-6-12-25-21(23)18-8-5-9-19(14-18)22(24)26-20-11-10-16(3)17(4)13-20/h5,8-11,13-15H,6-7,12H2,1-4H3
InChIKey SFWJPGLOIJPOLS-UHFFFAOYSA-N
Molecular Weight 354.446 g/mol
SMILES C1=CC(OC(C2=CC(=CC=C2)C(OCCCC(C)C)=O)=O)=CC(=C1C)C