For citations & permissions, please see: Citations & Permissions - Wiley Science Solutions*

*Links on SpectraBase are not permalinks.

Isophthalic acid, 2,7-dimethyloct-7-en-5-yn-4-yl pentyl ester

View entire compound with spectra: 1 NMR

Isophthalic acid, 2,7-dimethyloct-7-en-5-yn-4-yl pentyl ester
SpectraBase Compound ID 6CRmHHf3YtO
InChI InChI=1S/C23H30O4/c1-6-7-8-14-26-22(24)19-10-9-11-20(16-19)23(25)27-21(15-18(4)5)13-12-17(2)3/h9-11,16,18,21H,2,6-8,14-15H2,1,3-5H3
InChIKey SVMQKZQUVJPWMH-UHFFFAOYSA-N
Mol Weight 370.49 g/mol
Molecular Formula C23H30O4
Exact Mass 370.214409 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

View the Full Spectrum for FREE!

The full spectrum can only be viewed using a FREE account.

SpectraBase Spectrum ID 8l1eIR0WlMJ
Name Isophthalic acid, 2,7-dimethyloct-7-en-5-yn-4-yl pentyl ester
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 370.214409442 u
Formula C23H30O4
InChI InChI=1S/C23H30O4/c1-6-7-8-14-26-22(24)19-10-9-11-20(16-19)23(25)27-21(15-18(4)5)13-12-17(2)3/h9-11,16,18,21H,2,6-8,14-15H2,1,3-5H3
InChIKey SVMQKZQUVJPWMH-UHFFFAOYSA-N
Molecular Weight 370.489 g/mol
SMILES C(C(OC(C1=CC(=CC=C1)C(OCCCCC)=O)=O)C#CC(=C)C)C(C)C