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Isophthalic acid, isohexyl trans-hex-3-enyl ester

View entire compound with spectra: 1 NMR

Isophthalic acid, isohexyl trans-hex-3-enyl ester
SpectraBase Compound ID 9X3WQ6ieBmn
InChI InChI=1S/C20H28O4/c1-4-5-6-7-13-23-19(21)17-11-8-12-18(15-17)20(22)24-14-9-10-16(2)3/h5-6,8,11-12,15-16H,4,7,9-10,13-14H2,1-3H3/b6-5+
InChIKey WKAUDIAUJOXYSZ-AATRIKPKSA-N
Mol Weight 332.44 g/mol
Molecular Formula C20H28O4
Exact Mass 332.198759 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID CEq5EyJmlOz
Name Isophthalic acid, isohexyl trans-hex-3-enyl ester
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 332.198759378 u
Formula C20H28O4
InChI InChI=1S/C20H28O4/c1-4-5-6-7-13-23-19(21)17-11-8-12-18(15-17)20(22)24-14-9-10-16(2)3/h5-6,8,11-12,15-16H,4,7,9-10,13-14H2,1-3H3/b6-5+
InChIKey WKAUDIAUJOXYSZ-AATRIKPKSA-N
Molecular Weight 332.440 g/mol
SMILES C1=C(C=C(C=C1)C(=O)OCCCC(C)C)C(OCC\C=C\CC)=O