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Isophthalic acid, butyl tridec-2-ynyl ester

View entire compound with spectra: 1 NMR

Isophthalic acid, butyl tridec-2-ynyl ester
SpectraBase Compound ID PJUNB1fyGs
InChI InChI=1S/C25H36O4/c1-3-5-7-8-9-10-11-12-13-14-15-20-29-25(27)23-18-16-17-22(21-23)24(26)28-19-6-4-2/h16-18,21H,3-13,19-20H2,1-2H3
InChIKey PJAQXSDDEBOQPI-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 178QQPJEBXD
Name Isophthalic acid, butyl tridec-2-ynyl 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/c1-3-5-7-8-9-10-11-12-13-14-15-20-29-25(27)23-18-16-17-22(21-23)24(26)28-19-6-4-2/h16-18,21H,3-13,19-20H2,1-2H3
InChIKey PJAQXSDDEBOQPI-UHFFFAOYSA-N
Molecular Weight 400.559 g/mol
SMILES C1=CC(=CC(=C1)C(OCC#CCCCCCCCCCC)=O)C(OCCCC)=O