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

*Links on SpectraBase are not permalinks.

Propanedioic acid, [4-[2-(1-octynyl)phenyl]-3-butynyl]-, 1,1-dimethylethyl ethyl ester

View entire compound with spectra: 1 NMR, and 1 MS (GC)

Propanedioic acid, [4-[2-(1-octynyl)phenyl]-3-butynyl]-, 1,1-dimethylethyl ethyl ester
SpectraBase Compound ID 2p3DBvSkYjx
InChI InChI=1S/C27H36O4/c1-6-8-9-10-11-12-17-22-18-13-14-19-23(22)20-15-16-21-24(25(28)30-7-2)26(29)31-27(3,4)5/h13-14,18-19,24H,6-11,16,21H2,1-5H3
InChIKey PEDHNGFUTFFEQB-UHFFFAOYSA-N
Mol Weight 424.6 g/mol
Molecular Formula C27H36O4
Exact Mass 424.26136 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 LPstIWWq7Us
Name Propanedioic acid, [4-[2-(1-octynyl)phenyl]-3-butynyl]-, 1,1-dimethylethyl ethyl ester
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 424.261359635 u
Formula C27H36O4
InChI InChI=1S/C27H36O4/c1-6-8-9-10-11-12-17-22-18-13-14-19-23(22)20-15-16-21-24(25(28)30-7-2)26(29)31-27(3,4)5/h13-14,18-19,24H,6-11,16,21H2,1-5H3
InChIKey PEDHNGFUTFFEQB-UHFFFAOYSA-N
Molecular Weight 424.581 g/mol
SMILES C(C(C(=O)OCC)CCC#CC=1C(C#CCCCCCC)=CC=CC1)(OC(C)(C)C)=O