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

*Links on SpectraBase are not permalinks.

Phthalic acid, isobutyl 7-methyloct-3-yn-5-yl ester

View entire compound with spectra: 1 NMR

Phthalic acid, isobutyl 7-methyloct-3-yn-5-yl ester
SpectraBase Compound ID 7pXJxXnngN4
InChI InChI=1S/C21H28O4/c1-6-7-10-17(13-15(2)3)25-21(23)19-12-9-8-11-18(19)20(22)24-14-16(4)5/h8-9,11-12,15-17H,6,13-14H2,1-5H3
InChIKey MRDKFHAIVQWIKN-UHFFFAOYSA-N
Mol Weight 344.45 g/mol
Molecular Formula C21H28O4
Exact Mass 344.198759 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 LRP01oXuYio
Name Phthalic acid, isobutyl 7-methyloct-3-yn-5-yl ester
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 344.198759378 u
Formula C21H28O4
InChI InChI=1S/C21H28O4/c1-6-7-10-17(13-15(2)3)25-21(23)19-12-9-8-11-18(19)20(22)24-14-16(4)5/h8-9,11-12,15-17H,6,13-14H2,1-5H3
InChIKey MRDKFHAIVQWIKN-UHFFFAOYSA-N
Molecular Weight 344.451 g/mol
SMILES C1(=C(C=CC=C1)C(OC(CC(C)C)C#CCC)=O)C(OCC(C)C)=O