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Reference substances

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IUPAC name:
2-{[(3-(isobutyryloxy)-2-[(isobutyryloxy)methyl]-2-{[(3,5,5-trimethylhexanoyl)oxy]methyl}propoxy)methoxy]methyl}-2-{[(3,5,5-trimethylhexanoyl)oxy]methyl}propane-1,3-diyl bis(3,5,5-trimethylhexanoate)

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Synonyms

Molecular and structural information

Molecular formula:
C55H100O14
Molecular weight:
984.7
SMILES notation:
Isomer 1: O=C(OCC(COCOCC(COC(=O)CCCCCCCC)(COC(=O)C(C)C)COC(=O)C(C)C)(COC(=O)CCCCCCCC)COC(=O)CCCCCCCC)CCCCCCCC

Isomer 2: O=C(OCC(COCOCC(COC(=O)CCCCCCCC)(COC(=O)CCCCCCCC)COC(=O)C(C)C)(COC(=O)CCCCCCCC)COC(=O)CCCCCCCC)C(C)C
InChl:
Isomer 1: InChI=1S/C55H100O14/c1-9-13-17-21-25-29-33-48(56)64-39-54(40-65-49(57)34-30-26-22-18-14-10-2,41-66-50(58)35-31-27-23-19-15-11-3)37-62-45-63-38-55(43-68-52(60)46(5)6,44-69-53(61)47(7)8)42-67-51(59)36-32-28-24-20-16-12-4/h46-47H,9-45H2,1-8H3

Isomer 2: InChI=1S/C55H100O14/c1-9-13-17-21-25-29-33-48(56)64-39-54(43-68-52(60)46(5)6,40-65-49(57)34-30-26-22-18-14-10-2)37-62-45-63-38-55(44-69-53(61)47(7)8,41-66-50(58)35-31-27-23-19-15-11-3)42-67-51(59)36-32-28-24-20-16-12-4/h46-47H,9-45H2,1-8H3
Structural formula:
Chemical structure

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