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

View entire compound with spectra: 1 NMR

Isophthalic acid, 2-methyloct-5-yn-4-yl pentyl ester
SpectraBase Compound ID 9wZw7WlVeOz
InChI InChI=1S/C22H30O4/c1-5-7-9-14-25-21(23)18-11-10-12-19(16-18)22(24)26-20(13-8-6-2)15-17(3)4/h10-12,16-17,20H,5-7,9,14-15H2,1-4H3
InChIKey OKWYTSNPMYGYRL-UHFFFAOYSA-N
Mol Weight 358.48 g/mol
Molecular Formula C22H30O4
Exact Mass 358.214409 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID DZjp1k1UCAi
Name Isophthalic acid, 2-methyloct-5-yn-4-yl pentyl ester
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 358.214409442 u
Formula C22H30O4
InChI InChI=1S/C22H30O4/c1-5-7-9-14-25-21(23)18-11-10-12-19(16-18)22(24)26-20(13-8-6-2)15-17(3)4/h10-12,16-17,20H,5-7,9,14-15H2,1-4H3
InChIKey OKWYTSNPMYGYRL-UHFFFAOYSA-N
Molecular Weight 358.478 g/mol
SMILES CC(CC(OC(C1=CC(=CC=C1)C(OCCCCC)=O)=O)C#CCC)C