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Isophthalic acid, isobutyl 2-methyloct-5-yn-4-yl ester

View entire compound with spectra: 1 NMR

Isophthalic acid, isobutyl 2-methyloct-5-yn-4-yl ester
SpectraBase Compound ID 9djXAm6ePzq
InChI InChI=1S/C21H28O4/c1-6-7-11-19(12-15(2)3)25-21(23)18-10-8-9-17(13-18)20(22)24-14-16(4)5/h8-10,13,15-16,19H,6,12,14H2,1-5H3
InChIKey VLKXVQOGIQYDEF-UHFFFAOYSA-N
Mol Weight 344.45 g/mol
Molecular Formula C21H28O4
Exact Mass 344.198759 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID IQLAGXEIXJ1
Name Isophthalic acid, isobutyl 2-methyloct-5-yn-4-yl ester
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 344.198759378 u
Formula C21H28O4
InChI InChI=1S/C21H28O4/c1-6-7-11-19(12-15(2)3)25-21(23)18-10-8-9-17(13-18)20(22)24-14-16(4)5/h8-10,13,15-16,19H,6,12,14H2,1-5H3
InChIKey VLKXVQOGIQYDEF-UHFFFAOYSA-N
Molecular Weight 344.451 g/mol
SMILES CC(C)COC(C=1C=C(C(OC(C#CCC)CC(C)C)=O)C=CC1)=O