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Reference substances

Reference substances

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Reference substance information

IUPAC name:
Fatty acid triesters with trimethylolpropane C54

Molecular and structural information

Molecular formula:
C54H100O6; C54H102O6; C54H104O6
Molecular weight:
>= 845.37 - <= 849.4
SMILES notation:
C12/18:1/18:1 TMP triester: O=C(CCCCCCCCCCC)OCC(COC(=O)CCCCCCC\C=C\CCCCCCCC)(CC)COC(=O)CCCCCCC\C=C\CCCCCCCC
C14/16/18:1 TMP triester: O=C(CCCCCCCCCCCCCCC)OCC(COC(=O)CCCCCCCCCCCCC)(CC)COC(=O)CCCCCCC\C=C\CCCCCCCC
C14/16/18 TMP triester: O=C(CCCCCCCCCCCCCCC)OCC(COC(=O)CCCCCCCCCCCCC)(CC)COC(=O)CCCCCCCCCCCCCCCCC
InChl:
C12/18:1/18:1 TMP triester: InChI=1/C54H100O6/c1-5-9-12-15-18-21-23-25-27-29-31-34-37-40-43-46-52(56)59-49-54(8-4,48-58-51(55)45-42-39-36-33-20-17-14-11-7-3)50-60-53(57)47-44-41-38-35-32-30-28-26-24-22-19-16-13-10-6-2/h25-28H,5-24,29-50H2,1-4H3/b27-25+,28-26+
C14/16/18:1 TMP triester: InChI=1/C54H102O6/c1-5-9-12-15-18-21-24-26-27-29-32-35-38-41-44-47-53(57)60-50-54(8-4,48-58-51(55)45-42-39-36-33-30-23-20-17-14-11-7-3)49-59-52(56)46-43-40-37-34-31-28-25-22-19-16-13-10-6-2/h26-27H,5-25,28-50H2,1-4H3/b27-26+
C14/16/18 TMP triester: InChI=1/C54H104O6/c1-5-9-12-15-18-21-24-26-27-29-32-35-38-41-44-47-53(57)60-50-54(8-4,48-58-51(55)45-42-39-36-33-30-23-20-17-14-11-7-3)49-59-52(56)46-43-40-37-34-31-28-25-22-19-16-13-10-6-2/h5-50H2,1-4H3