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

View entire compound with spectra: 1 NMR

Isophthalic acid, isohexyl 2-methyloct-5-yn-4-yl ester
SpectraBase Compound ID JvWdSkHIHdj
InChI InChI=1S/C23H32O4/c1-6-7-13-21(15-18(4)5)27-23(25)20-12-8-11-19(16-20)22(24)26-14-9-10-17(2)3/h8,11-12,16-18,21H,6,9-10,14-15H2,1-5H3
InChIKey JWYWZFZLXFGIHQ-UHFFFAOYSA-N
Mol Weight 372.5 g/mol
Molecular Formula C23H32O4
Exact Mass 372.23006 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 7Ec8at4gUHI
Name Isophthalic acid, isohexyl 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 372.230059506 u
Formula C23H32O4
InChI InChI=1S/C23H32O4/c1-6-7-13-21(15-18(4)5)27-23(25)20-12-8-11-19(16-20)22(24)26-14-9-10-17(2)3/h8,11-12,16-18,21H,6,9-10,14-15H2,1-5H3
InChIKey JWYWZFZLXFGIHQ-UHFFFAOYSA-N
Molecular Weight 372.505 g/mol
SMILES CC(CC(OC(C1=CC(=CC=C1)C(OCCCC(C)C)=O)=O)C#CCC)C