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Reference substances

Reference substances

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General information

Inventory

EC number:
232-306-7
EC name:
Castor oil, sulfated
CAS number:
8002-33-3

No inventory information available

Reference substance information

IUPAC name:
Castor oil, sulfated
Synonyms
Names:
Identifier:
other: InChl
1S/C57H104O18S3.3Na/c1-4-7-10-31-40-51(73-76(61,62)63)43-34-25-19-13-16-22-28-37-46-55(58)70-49-54(72-57(60)48-39-30-24-18-15-21-27-36-45-53(75-78(67,68)69)42-33-12-9-6-3)50-71-56(59)47-38-29-23-17-14-20-26-35-44-52(74-77(64,65)66)41-32-11-8-5-2;;;/h25-27,34-36,51-54H,4-24,28-33,37-50H2,1-3H3,(H,61,62,63)(H,64,65,66)(H,67,68,69);;;/q;3*+1/p-3/b34-25-,35-26-,36-27-;;;
Identifier:
other: SMILES notation
CCCCCCC(C/C=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=CCC(CCCCCC)OS(=O)(=O)O{-}.[Na]{+})OC(=O)CCCCCCC/C=CCC(CCCCCC)OS(=O)(=O)O{-}.[Na]{+})OS(=O)(=O)O{-}.[Na]{+}

CAS information

CAS number:
8002-33-3

Molecular and structural information

Molecular formula:
C57H104O18S3.Na3
Molecular weight:
1 239.575
SMILES notation:
CCCCCCC(OS(=O)(=O)[O-])C/C=C\CCCCCCCC(=O)OCC(OC(=O)CCCCCCC/C=C\CC(OS(=O)(=O)[O-])CCCCCC)COC(=O)CCCCCCC/C=C\CC(OS(=O)(=O)[O-])CCCCCC.[Na+].[Na+].[Na+]
InChl:
1S/C57H104O18S3.3Na/c1-4-7-10-31-40-51(73-76(61,62)63)43-34-25-19-13-16-22-28-37-46-55(58)70-49-54(72-57(60)48-39-30-24-18-15-21-27-36-45-53(75-78(67,68)69)42-33-12-9-6-3)50-71-56(59)47-38-29-23-17-14-20-26-35-44-52(74-77(64,65)66)41-32-11-8-5-2;;;/h25-27,34-36,51-54H,4-24,28-33,37-50H2,1-3H3,(H,61,62,63)(H,64,65,66)(H,67,68,69);;;/q;3*+1/p-3/b34-25-,35-26-,36-27-;;;
Structural formula:
Chemical structure