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

View entire compound with spectra: 1 NMR

Isophthalic acid, heptyl 2-methyloct-5-yn-4-yl ester
SpectraBase Compound ID 6KL4wHL7QgM
InChI InChI=1S/C24H34O4/c1-5-7-9-10-11-16-27-23(25)20-13-12-14-21(18-20)24(26)28-22(15-8-6-2)17-19(3)4/h12-14,18-19,22H,5-7,9-11,16-17H2,1-4H3
InChIKey JOFLMLHHBKQDIB-UHFFFAOYSA-N
Mol Weight 386.5 g/mol
Molecular Formula C24H34O4
Exact Mass 386.24571 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID CpA65Qv8ZFc
Name Isophthalic acid, heptyl 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 386.245709571 u
Formula C24H34O4
InChI InChI=1S/C24H34O4/c1-5-7-9-10-11-16-27-23(25)20-13-12-14-21(18-20)24(26)28-22(15-8-6-2)17-19(3)4/h12-14,18-19,22H,5-7,9-11,16-17H2,1-4H3
InChIKey JOFLMLHHBKQDIB-UHFFFAOYSA-N
Molecular Weight 386.532 g/mol
SMILES CC(CC(OC(C1=CC(=CC=C1)C(OCCCCCCC)=O)=O)C#CCC)C