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

View entire compound with spectra: 1 NMR, and 1 FTIR

Phthalic acid, hexyl non-5-yn-3-yl ester
SpectraBase Compound ID CxwWxusqkjG
InChI InChI=1S/C23H32O4/c1-4-7-9-11-15-19(6-3)27-23(25)21-17-13-12-16-20(21)22(24)26-18-14-10-8-5-2/h12-13,16-17,19H,4-8,10,14-15,18H2,1-3H3
InChIKey XLSCXQICMDJFQK-UHFFFAOYSA-N
Mol Weight 372.5 g/mol
Molecular Formula C23H32O4
Exact Mass 372.23006 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID InOenM8SKR9
Name Phthalic acid, hexyl non-5-yn-3-yl ester
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 372.230059506 u
Formula C23H32O4
InChI InChI=1S/C23H32O4/c1-4-7-9-11-15-19(6-3)27-23(25)21-17-13-12-16-20(21)22(24)26-18-14-10-8-5-2/h12-13,16-17,19H,4-8,10,14-15,18H2,1-3H3
InChIKey XLSCXQICMDJFQK-UHFFFAOYSA-N
Molecular Weight 372.505 g/mol
SMILES C(C1=C(C=CC=C1)C(=O)OCCCCCC)(OC(CC)CC#CCCC)=O