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Reference substances

Reference substances

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General information

Inventory

EC number:
305-701-8
EC name:
Isodecyl isoundecyl phthalate
CAS number:
94979-22-3

No inventory information available

Reference substance information

IUPAC name:
1,2-benzenedicarboxylic acid, isodecyl, isoundecyl ester
Synonyms
Names:
3,5-dimethyloctyl 3,5-dimethylnonyl phthalate (Only one isomer is represented here for the sake of simplicity)
Identifier:
IUPAC name
1,2-benzenedicarboxylic acid, isodecyl isoundecyl ester
Identifier:
IUPAC name
Isodecyl isoundecyl phthalate
Identifier:
other: SMILES notation
CC(C)CCCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCCC(C)C
Identifier:
other: SMILES notation
CC(C)CCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC(C)C
Identifier:
other: InChl
InChI=1S/C29H48O4/c1-24(2)18-12-8-5-6-10-16-22-32-28(30)26-20-14-15-21-27(26)29(31)33-23-17-11-7-9-13-19-25(3)4/h14-15,20-21,24-25H,5-13,16-19,22-23H2,1-4H3
Identifier:
other: SMILES notation
O=C(OCCCCCCCC(C)CC)C1=CC=CC=C1C(OCCCCCCCC(C)C)=O

CAS information

CAS number:
94979-22-3

Molecular and structural information

Molecular formula:
C29H48O4
Molecular weight:
461
SMILES notation:
CCC(C)CC(C)CCCOC(=O)c1ccccc1c(=O)OCCC(C)CC(C)CCCC
InChl:
Not applicable
Structural formula:
Chemical structure