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Sebacic acid, 4-acetylphenyl isohexyl ester

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Sebacic acid, 4-acetylphenyl isohexyl ester
SpectraBase Compound ID 5ohOnVmhOGY
InChI InChI=1S/C24H36O5/c1-19(2)11-10-18-28-23(26)12-8-6-4-5-7-9-13-24(27)29-22-16-14-21(15-17-22)20(3)25/h14-17,19H,4-13,18H2,1-3H3
InChIKey MPSKLDCXZVPRKR-UHFFFAOYSA-N
Mol Weight 404.5 g/mol
Molecular Formula C24H36O5
Exact Mass 404.256274 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 4yMd1M4HoH5
Name Sebacic acid, 4-acetylphenyl isohexyl ester
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 404.256274254 u
Formula C24H36O5
InChI InChI=1S/C24H36O5/c1-19(2)11-10-18-28-23(26)12-8-6-4-5-7-9-13-24(27)29-22-16-14-21(15-17-22)20(3)25/h14-17,19H,4-13,18H2,1-3H3
InChIKey MPSKLDCXZVPRKR-UHFFFAOYSA-N
Molecular Weight 404.547 g/mol
SMILES C(CCCCC(OC1=CC=C(C(C)=O)C=C1)=O)CCCC(OCCCC(C)C)=O