Reaction product of esterfication of pentaerythritol with pentanoic acid, heptanoic acid and 3,5,5-trimethylhexanoic acid

General information

Identification

Display Name:

-

EC Number:

451-200-3

EC Name:

-

Molecular formula:

Not applicable to a UVCB

IUPAC Name:

3-(heptanoyloxy)-2,2-bis[(pentanoyloxy)methyl]propyl 6,6-dimethylheptanoate

Type of substance

Composition:

UVCB

Origin:

organic

Other names

Trade names:

3-(heptanoyloxy)-2,2-bis[(pentanoyloxy)methyl]propyl 6,6-dimethylheptanoate

Emkarate RL32H

Tetraesters from esterification of pentaerythritol with pentanoic acid, heptanoic acid and 3,5,5-trimethylhexanoic acid

Tetraesters from esterification of pentaerythritol with pentanoic, heptanoic and 3,5,5 trimethylhexanoic acids

Tetraesters from esterification of pentaerythritol with pentanoic, heptanoic and isononanoic acids

tetraesters from the esterification of pentaerythritol with pentanoic acid, heptanoic acid and 3,5,5-trimethylhexanoic acid

Total tonnage band

Total range:

1 000 - 10 000 tonnes per annum

REACH

Registered as:

FULL

Submitted:

Joint Submission

Publication dates

First published:

02-Jun-2018

Last modified:

23-Sep-2019

Chemical safety assessment

Performed for this substance:

YES

Compositions

Tetraesters from esterification of pentaerythritol with mixed pentanoic, heptanoic and 3,5,5 trimethylhexanoic acids

Type:

boundary composition of the substance

Constituent 1

Reference substance name:

Unknown constituents / impurities

IUPAC Name:

Unknown constituents / impurities

Tetraesters from esterification of pentaerythritol with pentanoic acid, heptanoic acid and 3,5,5-trimethylhexanoic acid

Type:

legal entity composition of the substance

Constituent 1

Reference substance name:

2-((heptanoyoxy)methyl)-2-((pentanoyloxy)methyl)propane-1,3-diyl dipentanoate

Molecular formula:

C27H48O8

IUPAC Name:

2-((heptanoyoxy)methyl)-2-((pentanoyloxy)methyl)propane-1,3-diyl dipentanoate

Constituent 2

Reference substance name:

2-((pentanoyoxy)methyl)-2-(((3,5,5-trimethylhexanoyl)oxy)methyl)propane-1,3-diyl dipentanoate

Molecular formula:

C29H52O8

IUPAC Name:

2-((pentanoyoxy)methyl)-2-(((3,5,5-trimethylhexanoyl)oxy)methyl)propane-1,3-diyl dipentanoate

Constituent 3

Reference substance name:

2,2-bis((pentanoyloxy)methyl)propane-1,3-diyl diheptanoate

Molecular formula:

C29H52O8

IUPAC Name:

2,2-bis((pentanoyloxy)methyl)propane-1,3-diyl diheptanoate

Constituent 4

Reference substance name:

2-((heptanoyloxy)methyl)-2-(((3,5,5,-trimethylhexanoyl)oxy)methyl)propane-1,3-diyl dipentanoate

Molecular formula:

C31H56O8

IUPAC Name:

2-((heptanoyloxy)methyl)-2-(((3,5,5,-trimethylhexanoyl)oxy)methyl)propane-1,3-diyl dipentanoate

Constituent 5

Reference substance name:

2,2-bis((pentanoyloxy)methyl)propane-1,3-diyl bis(3,5,5-trimethylhexanoate)

Molecular formula:

C33H60O8

IUPAC Name:

2,2-bis((pentanoyloxy)methyl)propane-1,3-diyl bis(3,5,5-trimethylhexanoate)

Constituent 6

Reference substance name:

2-((heptanoyloxy)methyl)-2-((pentanoyloxy)methyl)propane-1,3-diyl diheptanoate

Molecular formula:

C31H56O8

IUPAC Name:

2-((heptanoyloxy)methyl)-2-((pentanoyloxy)methyl)propane-1,3-diyl diheptanoate

Constituent 7

Reference substance name:

2-((pentanoyloxy)methyl)-2-(((3,5,5,-trimethylhexanoyl)oxy)methyl)propane-1,3-diyl dipentanoate

Molecular formula:

C33H60O8

IUPAC Name:

2-((pentanoyloxy)methyl)-2-(((3,5,5,-trimethylhexanoyl)oxy)methyl)propane-1,3-diyl dipentanoate

Constituent 8

Reference substance name:

2-((heptanoyloxy)methyl)-2-((pentanoyloxy)methyl)propane-1,3-diyl bis(3,5,5-trimethylhexanoate)

Molecular formula:

C35H6408

IUPAC Name:

2-((heptanoyloxy)methyl)-2-((pentanoyloxy)methyl)propane-1,3-diyl bis(3,5,5-trimethylhexanoate)

Constituent 9

Reference substance name:

2-((pentanoyloxy)methyl)-2-(((3,5,5,-trimethylhexanoyl)oxy)methyl)propane-1,3-diyl bis(3,5,5-trimethylhexanoate)

Molecular formula:

C37H68O8

IUPAC Name:

2-((pentanoyloxy)methyl)-2-(((3,5,5,-trimethylhexanoyl)oxy)methyl)propane-1,3-diyl bis(3,5,5-trimethylhexanoate)

Constituent 10

Reference substance name:

2-((heptanoyoxy)methyl)-2-(((3,5,5-trimethylhexanoyl)oxy)methyl)propane-1,3-diyl diheptanoate

Molecular formula:

C35H6408

IUPAC Name:

2-((heptanoyoxy)methyl)-2-(((3,5,5-trimethylhexanoyl)oxy)methyl)propane-1,3-diyl diheptanoate

Constituent 11

Reference substance name:

2,2-bis((heptanoyloxy)methyl)propane-1,3-diyl bis(3,5,5-trimethylhexanoate)

Molecular formula:

C37H68O8

IUPAC Name:

2,2-bis((heptanoyloxy)methyl)propane-1,3-diyl bis(3,5,5-trimethylhexanoate)

Constituent 12

Reference substance name:

2-((heptanoyloxy)methyl)-2-(((3,5,5,-trimethylhexanoyl)oxy)methyl)propane-1,3-diyl bis(3,5,5-trimethylhexanoate)

Molecular formula:

C39H72O8

IUPAC Name:

2-((heptanoyloxy)methyl)-2-(((3,5,5,-trimethylhexanoyl)oxy)methyl)propane-1,3-diyl bis(3,5,5-trimethylhexanoate)

451-200-3

Type:

legal entity composition of the substance

Constituent 1

Reference substance name:

Pentaerythritol mixed tetraesters with pentanoic, heptanoic and 3,5,5 trimethylhexanoic acids; monopentanoate group

Molecular formula:

C31H56O8 – C37H68O8

IUPAC Name:

Pentaerythritol mixed tetraesters with pentanoic, heptanoic and 3,5,5 trimethylhexanoic acids; monopentanoate group

Constituent 2

Reference substance name:

Pentaerythritol mixed tetraesters with pentanoic, heptanoic and 3,5,5 trimethylhexanoic acids; dipentanoate group

Molecular formula:

C29H52O8 – C33H60O8

IUPAC Name:

Pentaerythritol mixed tetraesters with pentanoic, heptanoic and 3,5,5 trimethylhexanoic acids; dipentanoate group

Constituent 3

Reference substance name:

Pentaerythritol mixed tetraesters with heptanoic and 3,5,5 trimethylhexanoic acids

Molecular formula:

C33H60O8 – C41H76O8

IUPAC Name:

Pentaerythritol mixed tetraesters with heptanoic and 3,5,5 trimethylhexanoic acids

Constituent 4

Reference substance name:

Pentaerythritol mixed tetraesters with pentanoic, heptanoic and 3,5,5 trimethylhexanoic acids; tripentanoate group

Molecular formula:

C27H48O8 – C29H52O8

IUPAC Name:

Pentaerythritol mixed tetraesters with pentanoic, heptanoic and 3,5,5 trimethylhexanoic acids; tripentanoate group

Constituent 5

Reference substance name:

2,2-bis((pentanoyloxy)methyl)propane-1,3-diyl dipentanoate

Molecular formula:

C25H44O8

IUPAC Name:

2,2-bis((pentanoyloxy)methyl)propane-1,3-diyl dipentanoate

Constituent 6

Reference substance name:

2,6-di-tert-butyl-p-cresol

EC Number:

204-881-4

EC Name:

2,6-di-tert-butyl-p-cresol

CAS Number:

128-37-0

Molecular formula:

C15H24O

IUPAC Name:

2,6-di-tert-butyl-4-methylphenol

Constituent 7

Reference substance name:

Water

EC Number:

231-791-2

EC Name:

Water

CAS Number:

7732-18-5

Molecular formula:

H2O

IUPAC Name:

Water

Reaction product of esterification of pentaerythritol with pentanoic, heptanoic and 3,5,5 trimethylhexanoic acids

Type:

legal entity composition of the substance

State Form:

liquid

Constituent 1

Reference substance name:

Pentaerythritol mixed tetraesters with pentanoic, heptanoic and 3,5,5 trimethylhexanoic acids; monopentanoate group

Molecular formula:

not available not possible to isolate individual components

IUPAC Name:

Pentaerythritol mixed tetraesters with pentanoic, heptanoic and 3,5,5 trimethylhexanoic acids; monopentanoate group

Constituent 2

Reference substance name:

Pentaerythritol mixed tetraesters with pentanoic, heptanoic and 3,5,5 trimethylhexanoic acids; dipentanoate group.

Molecular formula:

Not available - not possible to distinguish individual peaks

IUPAC Name:

Pentaerythritol mixed tetraesters with pentanoic, heptanoic and 3,5,5 trimethylhexanoic acids; dipentanoate group.

Constituent 3

Reference substance name:

Tetraesters of heptanoic and 3,5,5 trimethylhexanoic acid with pentaerythritol group

Molecular formula:

Not available - not possible to distinguish individual peaks

IUPAC Name:

Tetraesters of heptanoic and 3,5,5 trimethylhexanoic acid with pentaerythritol group

Constituent 4

Reference substance name:

Pentaerythritol mixed tetraesters with pentanoic, heptanoic and 3,5,5 trimethylhexanoic acids; tripentanoate group.

Molecular formula:

Not available - not possible to distinguish individual peaks

IUPAC Name:

Pentaerythritol mixed tetraesters with pentanoic, heptanoic and 3,5,5 trimethylhexanoic acids; tripentanoate group.

Constituent 5

Reference substance name:

2,2-bis[[(1-oxopentyl)oxy]methyl]propane-1,3-diyl divalerate

EC Number:

239-937-7

EC Name:

2,2-bis[[(1-oxopentyl)oxy]methyl]propane-1,3-diyl divalerate

CAS Number:

15834-04-5

Molecular formula:

C25H44O8

IUPAC Name:

3-(pentanoyloxy)-2,2-bis[(pentanoyloxy)methyl]propyl valerate (non-preferred name)

Constituent 6

Reference substance name:

Other reaction products of esterification

Molecular formula:

Not applicable

IUPAC Name:

Other reaction products of esterification

Constituent 7

Reference substance name:

Other impurities

Molecular formula:

Not applicable

IUPAC Name:

Other impurities

Composition 5

Type:

legal entity composition of the substance

Constituent 1

Reference substance name:

Pentaerythritol triesters of pentanoic, heptanoic and 3,5,5-trimethylhexanoic acid

Molecular formula:

C21H37O9-C33H62O9

IUPAC Name:

Pentaerythritol triesters of pentanoic, heptanoic and 3,5,5-trimethylhexanoic acid

Constituent 2

Reference substance name:

2,2-bis[[(1-oxopentyl)oxy]methyl]propane-1,3-diyl divalerate

EC Number:

239-937-7

EC Name:

2,2-bis[[(1-oxopentyl)oxy]methyl]propane-1,3-diyl divalerate

CAS Number:

15834-04-5

Molecular formula:

C25H44O8

IUPAC Name:

3-(pentanoyloxy)-2,2-bis[(pentanoyloxy)methyl]propyl valerate (non-preferred name)

Constituent 3