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Reference substance information

IUPAC name:
Pentaerythritol C16-18 triesters

Molecular and structural information

Molecular formula:
C53H102O7 (C16tri)
C59H114O7 (C18tri)
Molecular weight:
> 851.37 - < 935.53
SMILES notation:
O=C(CCCCCCCCCCCCCCC)OCC(COC(=O)CCCCCCCCCCCCCCC)(CO)COC(=O)CCCCCCCCCCCCCCC;
O=C(CCCCCCCCCCCCCCCCC)OCC(COC(=O)CCCCCCCCCCCCCCCCC)(CO)COC(=O)CCCCCCCCCCCCCCCCC;
InChl:
InChI=1/C53H102O7/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-50(55)58-47-53(46-54,48-59-51(56)44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)49-60-52(57)45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h54H,4-49H2,1-3H3;
InChI=1/C59H114O7/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-56(61)64-53-59(52-60,54-65-57(62)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)55-66-58(63)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h60H,4-55H2,1-3H3;
Structural formula:
Chemical structure