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Phthalic acid, decyl non-5-yn-3-yl ester

View entire compound with spectra: 1 NMR

Phthalic acid, decyl non-5-yn-3-yl ester
SpectraBase Compound ID 9c6lhfuZb38
InChI InChI=1S/C27H40O4/c1-4-7-9-11-12-13-14-18-22-30-26(28)24-20-16-17-21-25(24)27(29)31-23(6-3)19-15-10-8-5-2/h16-17,20-21,23H,4-9,11-14,18-19,22H2,1-3H3
InChIKey GQWKIPCSONFEBL-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

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SpectraBase Spectrum ID Cb5P0pP3YsA
Name Phthalic acid, decyl non-5-yn-3-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/c1-4-7-9-11-12-13-14-18-22-30-26(28)24-20-16-17-21-25(24)27(29)31-23(6-3)19-15-10-8-5-2/h16-17,20-21,23H,4-9,11-14,18-19,22H2,1-3H3
InChIKey GQWKIPCSONFEBL-UHFFFAOYSA-N
Molecular Weight 428.613 g/mol
SMILES CCCCCCCCCCOC(C1=C(C(OC(CC)CC#CCCC)=O)C=CC=C1)=O