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

View entire compound with spectra: 1 NMR

Isophthalic acid, 2-methyloct-5-yn-4-yl octyl ester
SpectraBase Compound ID AQQn0niYLnO
InChI InChI=1S/C25H36O4/c1-5-7-9-10-11-12-17-28-24(26)21-14-13-15-22(19-21)25(27)29-23(16-8-6-2)18-20(3)4/h13-15,19-20,23H,5-7,9-12,17-18H2,1-4H3
InChIKey RYSNLKMTXDTVRL-UHFFFAOYSA-N
Mol Weight 400.6 g/mol
Molecular Formula C25H36O4
Exact Mass 400.26136 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID EnjJIUcFgm9
Name Isophthalic acid, 2-methyloct-5-yn-4-yl octyl ester
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 400.261359635 u
Formula C25H36O4
InChI InChI=1S/C25H36O4/c1-5-7-9-10-11-12-17-28-24(26)21-14-13-15-22(19-21)25(27)29-23(16-8-6-2)18-20(3)4/h13-15,19-20,23H,5-7,9-12,17-18H2,1-4H3
InChIKey RYSNLKMTXDTVRL-UHFFFAOYSA-N
Molecular Weight 400.559 g/mol
SMILES CC(CC(OC(C1=CC(=CC=C1)C(OCCCCCCCC)=O)=O)C#CCC)C