SpectraBase Compound ID | EcglgpBtjwc |
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InChI | InChI=1S/C18H23Cl3O4/c1-12(2)6-5-11-24-15(22)7-3-4-8-16(23)25-18-14(20)10-9-13(19)17(18)21/h9-10,12H,3-8,11H2,1-2H3 |
InChIKey | FZRVKTBSBYZHSS-UHFFFAOYSA-N |
Mol Weight | 409.74 g/mol |
Molecular Formula | C18H23Cl3O4 |
Exact Mass | 408.066192 g/mol |
SpectraBase Spectrum ID | 3losbiqso26 |
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Name | Adipic acid, isohexyl 2,3,6-trichlorophenyl ester |
Comments | Computed using HOSE algorithm |
Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
Exact Mass | 408.066192317 u |
Formula | C18H23Cl3O4 |
InChI | InChI=1S/C18H23Cl3O4/c1-12(2)6-5-11-24-15(22)7-3-4-8-16(23)25-18-14(20)10-9-13(19)17(18)21/h9-10,12H,3-8,11H2,1-2H3 |
InChIKey | FZRVKTBSBYZHSS-UHFFFAOYSA-N |
Molecular Weight | 409.737 g/mol |
SMILES | C(CCCC(OC1=C(C(=CC=C1Cl)Cl)Cl)=O)C(OCCCC(C)C)=O |