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Phthalic acid, 4-cyanophenyl isohexyl ester

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Phthalic acid, 4-cyanophenyl isohexyl ester
SpectraBase Compound ID CFHwxmJqEOF
InChI InChI=1S/C21H21NO4/c1-15(2)6-5-13-25-20(23)18-7-3-4-8-19(18)21(24)26-17-11-9-16(14-22)10-12-17/h3-4,7-12,15H,5-6,13H2,1-2H3
InChIKey JGBKFHVNVMBCCN-UHFFFAOYSA-N
Mol Weight 351.4 g/mol
Molecular Formula C21H21NO4
Exact Mass 351.147058 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID JVeS6K3PxXI
Name Phthalic acid, 4-cyanophenyl isohexyl ester
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 351.147058156 u
Formula C21H21NO4
InChI InChI=1S/C21H21NO4/c1-15(2)6-5-13-25-20(23)18-7-3-4-8-19(18)21(24)26-17-11-9-16(14-22)10-12-17/h3-4,7-12,15H,5-6,13H2,1-2H3
InChIKey JGBKFHVNVMBCCN-UHFFFAOYSA-N
Molecular Weight 351.402 g/mol
SMILES C1=C(C=CC(=C1)C#N)OC(C1=C(C(OCCCC(C)C)=O)C=CC=C1)=O