SpectraBase Compound ID | 1zEVwkHjwnI |
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InChI | InChI=1S/C21H40O4/c1-5-19(4)17-25-21(23)15-11-9-7-6-8-10-14-20(22)24-16-12-13-18(2)3/h18-19H,5-17H2,1-4H3 |
InChIKey | LZNJYIKIMGFVFZ-UHFFFAOYSA-N |
Mol Weight | 356.5 g/mol |
Molecular Formula | C21H40O4 |
Exact Mass | 356.29266 g/mol |
SpectraBase Spectrum ID | 2YMefTmnVu6 |
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Name | Sebacic acid, isohexyl 2-methylbutyl ester |
Comments | Computed using HOSE algorithm |
Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
Exact Mass | 356.292659764 u |
Formula | C21H40O4 |
InChI | InChI=1S/C21H40O4/c1-5-19(4)17-25-21(23)15-11-9-7-6-8-10-14-20(22)24-16-12-13-18(2)3/h18-19H,5-17H2,1-4H3 |
InChIKey | LZNJYIKIMGFVFZ-UHFFFAOYSA-N |
Molecular Weight | 356.547 g/mol |
SMILES | C(CCCCCC(OCC(C)CC)=O)CCC(OCCCC(C)C)=O |