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Isophthalic acid, 2,7-dimethyloct-7-en-5-yn-4-yl isobutyl ester

View entire compound with spectra: 1 NMR, and 1 FTIR

Isophthalic acid, 2,7-dimethyloct-7-en-5-yn-4-yl isobutyl ester
SpectraBase Compound ID 4uvl1qJBCRx
InChI InChI=1S/C22H28O4/c1-15(2)10-11-20(12-16(3)4)26-22(24)19-9-7-8-18(13-19)21(23)25-14-17(5)6/h7-9,13,16-17,20H,1,12,14H2,2-6H3
InChIKey ASFNMFRQQWDLKI-UHFFFAOYSA-N
Mol Weight 356.46 g/mol
Molecular Formula C22H28O4
Exact Mass 356.198759 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 6fFzDJQRWDM
Name Isophthalic acid, 2,7-dimethyloct-7-en-5-yn-4-yl isobutyl ester
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 356.198759378 u
Formula C22H28O4
InChI InChI=1S/C22H28O4/c1-15(2)10-11-20(12-16(3)4)26-22(24)19-9-7-8-18(13-19)21(23)25-14-17(5)6/h7-9,13,16-17,20H,1,12,14H2,2-6H3
InChIKey ASFNMFRQQWDLKI-UHFFFAOYSA-N
Molecular Weight 356.462 g/mol
SMILES C(C(OC(C1=CC(=CC=C1)C(OCC(C)C)=O)=O)C#CC(=C)C)C(C)C