SpectraBase Compound ID | IT1WM3SgzvS |
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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 |
SpectraBase Spectrum ID | 8kj8aClQ8TU |
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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 |