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Reference substances

Reference substances

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General information

Inventory

EC number:
285-547-5
EC name:
Fatty acids, C16-18, esters with pentaerythritol
CAS number:
85116-93-4

No inventory information available

Reference substance information

IUPAC name:
Fatty acids, C16-18 (even numbered), mono-, di-, tri- and tetraesters with pentaerythritol
Synonyms
Names:
Identifier:
CAS number
85116-93-4
Identifier:
IUPAC name
85116-93-4
Identifier:
IUPAC name
Fatty acids (even-numbered), C16-18, esters with pentaerythritol
Identifier:
IUPAC name
Fatty acids, C16-18 (even numbered), esters with pentaerythritol
Identifier:
IUPAC name
Fatty acids, C16-18, (even numbered) esters with pentaerythritol
Identifier:
IUPAC name
Fatty acids, C16-18, (even numbered) esters with pentaerythritol
Identifier:
IUPAC name
Fatty acids, C16-18, esters with pentaerythritol
Identifier:
other: InChl
1/C69H132O8/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-65(70)74-61-69(62-75-66(71)58-54-50-46-42-38-34-30-26-22-18-14-10-6-2,63-76-67(72)59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)64-77-68(73)60-56-52-48-44-40-36-32-28-24-20-16-12-8-4/h5-64H2,1-4H3 and 1/C77H148O8/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-73(78)82-69-77(70-83-74(79)66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2,71-84-75(80)67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)72-85-76(81)68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4/h5-72H2,1-4H3
Identifier:
other: Molecular formula
21H42O5 to C77H148O8
Identifier:
other: Molecular formula
C21H42O5 - C77H148O8
Identifier:
other: Molecular formula
C69H132O8 to C77H148O8
Identifier:
other: Molecular formula
C69H132O8 to C77H148O8
Identifier:
other: Molecular formula
C77H148O8
Identifier:
other: InChl
Example for InChI: InChI=1/C69H132O8/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-65(70)74-61-69(62-75-66(71)58-54-50-46-42-38-34-30-26-22-18-14-10-6-2,63-76-67(72)59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)64-77-68(73)60-56-52-48-44-40-36-32-28-24-20-16-12-8-4/h5-64H2,1-4H3 and InChI=1/C77H148O8/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-73(78)82-69-77(70-83-74(79)66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2,71-84-75(80)67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)72-85-76(81)68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4/h5-72H2,1-4H3
Identifier:
other: SMILES notation
Example for SMILES code: O=C(OCC(COC(=O)CCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC)CCCCCCCCCCCCCCC and O=C(OCC(COC(=O)CCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCC
Identifier:
other: InChl
InChI=1/C69H132O8/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-65(70)74-61-69(62-75-66(71)58-54-50-46-42-38-34-30-26-22-18-14-10-6-2,63-76-67(72)59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)64-77-68(73)60-56-52-48-44-40-36-32-28-24-20-16-12-8-4/h5-64H2,1-4H3 and InChI=1/C77H148O8/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-73(78)82-69-77(70-83-74(79)66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2,71-84-75(80)67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)72-85-76(81)68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4/h5-72H2,1-4H3
Identifier:
other: InChl
InChI=1/C69H132O8/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-65(70)74-61-69(62-75-66(71)58-54-50-46-42-38-34-30-26-22-18-14-10-6-2,63-76-67(72)59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)64-77-68(73)60-56-52-48-44-40-36-32-28-24-20-16-12-8-4/h5-64H2,1-4H3 and InChI=1/C77H148O8/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-73(78)82-69-77(70-83-74(79)66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2,71-84-75(80)67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)72-85-76(81)68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4/h5-72H2,1-4H3
Identifier:
other: SMILES notation
Monoester OCC(CO)(CO)COC(CCCCCCCCCCCCCCC)=O and OCC(CO)(CO)COC(CCCCCCCCCCCCCCCCC)=O Diester O=C(OCC(COC(=O)CCCCCCCCCCCCCCC)CCCCCCCCCCCCCCC and O=C(OCC(COC(=O)CCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCC Triester O=C(OCC(COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC)CCCCCCCCCCCCCCC and O=C(OCC(COC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCC Tetraester O=C(OCC(COC(=O)CCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC)CCCCCCCCCCCCCCC and O=C(OCC(COC(=O)CCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCC
Identifier:
other: SMILES notation
Not applicable (UVCB substance)
Identifier:
other: InChl
Not applicable (UVCB substance)
Identifier:
other: Molecular formula
Not applicable (a generic molecular formula cannot be provided for this specific UVCB substance)
Identifier:
other: Molecular formula
Not applicable for UVCBs
Identifier:
other: SMILES notation
Not applicable for UVCBs
Identifier:
other: InChl
Not applicable for UVCBs
Identifier:
other: Molecular formula
Not applicable, substance is a UVCB.
Identifier:
other: SMILES notation
Not applicable, substance is a UVCB.
Identifier:
other: InChl
Not applicable, substance is a UVCB.
Identifier:
other: SMILES notation
O=C(OCC(COC(=O)CCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC)CCCCCCCCCCCCCCC and O=C(OCC(COC(=O)CCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCC
Identifier:
other: SMILES notation
O=C(OCC(COC(=O)CCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC)CCCCCCCCCCCCCCC and O=C(OCC(COC(=O)CCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCC
Identifier:
other: SMILES notation
O=C(OCC(COC(=O)CCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC)CCCCCCCCCCCCCCC and O=C(OCC(COC(=O)CCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCC
Identifier:
other: Molecular formula
cannot be determined because the substance is an UVCB substance
Identifier:
other: SMILES notation
cannot be determined because the substance is an UVCB substance
Identifier:
other: InChl
cannot be determined because the substance is an UVCB substance
Identifier:
other: Molecular formula
not applicable
Identifier:
other: SMILES notation
not applicable
Identifier:
other: InChl
not applicable
Identifier:
other: SMILES notation
not available
Identifier:
other: InChl
not available

CAS information

CAS number:
85116-93-4

Related substances

Identifiers of related substances
Identifier:
CAS number
Identity:
85116-93-4

Molecular and structural information

Molecular formula:
C21H42O5 to C77H148O8
Molecular weight:
>= 375 - <= 1 202
SMILES notation:
Monoester
OCC(CO)(CO)COC(CCCCCCCCCCCCCCC)=O
and
OCC(CO)(CO)COC(CCCCCCCCCCCCCCCCC)=O

Diester
CCCCCCCCCCCCCCCC(=O)OCC(CO)(CO)COC(=O)CCCCCCCCCCCCCCC
and
CCCCCCCCCCCCCCCCCC(=O)OCC(CO)(CO)COC(=O)CCCCCCCCCCCCCCCCC

Triester
CCCCCCCCCCCCCCCC(=O)OCC(CO)(COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC
and
CCCCCCCCCCCCCCCCCC(=O)OCC(CO)(COC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCC

Tetraester
O=C(OCC(COC(=O)CCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC)CCCCCCCCCCCCCCC
and
O=C(OCC(COC(=O)CCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCC
InChl:
Representative of Tetraester:
InChI=1/C69H132O8/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-65(70)74-61-69(62-75-66(71)58-54-50-46-42-38-34-30-26-22-18-14-10-6-2,63-76-67(72)59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)64-77-68(73)60-56-52-48-44-40-36-32-28-24-20-16-12-8-4/h5-64H2,1-4H3
and
InChI=1/C77H148O8/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-73(78)82-69-77(70-83-74(79)66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2,71-84-75(80)67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)72-85-76(81)68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4/h5-72H2,1-4H3
Structural formula:
Chemical structure