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Sebacic acid, isobutyl non-5-yn-3-yl ester
SpectraBase Compound ID IT1WM3SgzvS
InChI InChI=1S/C23H40O4/c1-5-7-8-13-16-21(6-2)27-23(25)18-15-12-10-9-11-14-17-22(24)26-19-20(3)4/h20-21H,5-7,9-12,14-19H2,1-4H3
InChIKey GGWCENHABBSKGB-UHFFFAOYSA-N
Mol Weight 380.6 g/mol
Molecular Formula C23H40O4
Exact Mass 380.29266 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 8kj8aClQ8TU
Name Sebacic acid, isobutyl non-5-yn-3-yl ester
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 380.292659764 u
Formula C23H40O4
InChI InChI=1S/C23H40O4/c1-5-7-8-13-16-21(6-2)27-23(25)18-15-12-10-9-11-14-17-22(24)26-19-20(3)4/h20-21H,5-7,9-12,14-19H2,1-4H3
InChIKey GGWCENHABBSKGB-UHFFFAOYSA-N
Molecular Weight 380.569 g/mol
SMILES C(CC(OC(CCCCCCCCC(OCC(C)C)=O)=O)CC)#CCCC