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Reference substances

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IUPAC name:
Fatty acids, C14-18 (even numbered) and C16-C18 unsatd., tetraesters with bis(2,2-bis(hydroxymethyl)butyl) adipate

Inventory

Synonyms

Molecular and structural information

Molecular formula:
Example of molecular formula with four C16 fatty acids: C82H154O12
Example of molecular formula with four C18:1 fatty acids: C90H162O12
Molecular weight:
ca. 1 332 - ca. 1 444
SMILES notation:
The reported SMILES is referred to the tetraoleate molecule depicted below:
CCCCCCCC\C=C/CCCCCCCC(=O)OCC(CC)(COC(=O)CCCCCCC\C=C/CCCCCCCC)COC(=O)CCCCC(=O)OCC(CC)(COC(=O)CCCCCCC\C=C/CCCCCCCC)COC(=O)CCCCCCC\C=C/CCCCCCCC
InChl:
The reported InChi is referred to the tetraoleate molecule depicted below:
InChI=1/C90H162O12/c1-7-13-17-21-25-29-33-37-41-45-49-53-57-61-65-71-83(91)97-77-89(11-5,78-98-84(92)72-66-62-58-54-50-46-42-38-34-30-26-22-18-14-8-2)81-101-87(95)75-69-70-76-88(96)102-82-90(12-6,79-99-85(93)73-67-63-59-55-51-47-43-39-35-31-27-23-19-15-9-3)80-100-86(94)74-68-64-60-56-52-48-44-40-36-32-28-24-20-16-10-4/h37-44H,7-36,45-82H2,1-6H3/b41-37-,42-38-,43-39-,44-40-
InChIKey=BCPUWRWDNDXYNI-SDLHUVDUSA-N
Structural formula:
Chemical structure

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