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

*Links on SpectraBase are not permalinks.

Phthalic acid, hexyl tridec-2-yn-1-yl ester

View entire compound with spectra: 1 NMR

Phthalic acid, hexyl tridec-2-yn-1-yl ester
SpectraBase Compound ID 2g1t7N2mIbK
InChI InChI=1S/C27H40O4/c1-3-5-7-9-10-11-12-13-14-15-19-23-31-27(29)25-21-17-16-20-24(25)26(28)30-22-18-8-6-4-2/h16-17,20-21H,3-14,18,22-23H2,1-2H3
InChIKey NDTRATVYXPQCIE-UHFFFAOYSA-N
Mol Weight 428.6 g/mol
Molecular Formula C27H40O4
Exact Mass 428.29266 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 DmYJfRuy1vl
Name Phthalic acid, hexyl tridec-2-yn-1-yl ester
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 428.292659764 u
Formula C27H40O4
InChI InChI=1S/C27H40O4/c1-3-5-7-9-10-11-12-13-14-15-19-23-31-27(29)25-21-17-16-20-24(25)26(28)30-22-18-8-6-4-2/h16-17,20-21H,3-14,18,22-23H2,1-2H3
InChIKey NDTRATVYXPQCIE-UHFFFAOYSA-N
Molecular Weight 428.613 g/mol
SMILES CCCCCCOC(C1=C(C=CC=C1)C(OCC#CCCCCCCCCCC)=O)=O