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Reference substances

Reference substances

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General information

Inventory

EC number:
285-920-2
EC name:
Isononyl isoundecyl phthalate
CAS number:
85168-79-2

No inventory information available

Reference substance information

IUPAC name:
1,2-benzenedicarboxylic acid, isononyl isoundecyl ester
Synonyms
Names:
3,5-dimethyheptyl 3,5-dimethylnonyl phthalate (Only one isomer is represented here for the sake of simplicity)
Identifier:
IUPAC name
1,2-benzenedicarboxylic acid, isononyl, isoundecyl ester
Identifier:
IUPAC name
Isononyl isoundecyl phthalate
Identifier:
other: SMILES notation
CC(C)CC(C)CCCOC(=O)c1ccccc1c(=O)OCCC(C)CC(C)CCCC
Identifier:
other: InChl
Not applicable

CAS information

CAS number:
85168-79-2

Molecular and structural information

Molecular formula:
C28H46O4
Molecular weight:
ca. 446.671
SMILES notation:
CC(C)CCCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCC(C)C
InChl:
InChI=1S/C28H46O4/c1-23(2)17-11-7-5-6-9-15-21-31-27(29)25-19-13-14-20-26(25)28(30)32-22-16-10-8-12-18-24(3)4/h13-14,19-20,23-24H,5-12,15-18,21-22H2,1-4H3
Structural formula:
Chemical structure