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Diisononyl Cyclohexanedicarboxylate (mixture of isomers)

Diisononyl Cyclohexanedicarboxylate (mixture of isomers)

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Molecular Formula:

C26H48O4

Molecular Weight:

424.67

CAS Number:

508181-38-2

Catalog Number:

508181-38-2

Product Information

Molecular Formula:

C26H48O4

Molecular Weight:

424.67

Description

Diisononyl Cyclohexanedicarboxylate (mixture of isomers) is a biomedical product used in the drug development of various diseases. It exhibits potential as an anti-inflammatory agent, making it suitable for managing conditions such as rheumatoid arthritis.

Synonyms

Cyclohexanedicarboxylic Acid Diisononyl Ester (mixture of isomers)

IUPAC Name

bis(3,5,5-trimethylhexyl) cyclohexane-1,2-dicarboxylatebis(3,5,5-trimethylhexyl) cyclohexane-1,3-dicarboxylatebis(3,5,5-trimethylhexyl) cyclohexane-1,4-dicarboxylate

Canonical SMILES

CC(CCOC(=O)C1CCC(CC1)C(=O)OCCC(C)CC(C)(C)C)CC(C)(C)C.CC(CCOC(=O)C1CCCC(C1)C(=O)OCCC(C)CC(C)(C)C)CC(C)(C)C.CC(CCOC(=O)C1CCCCC1C(=O)OCCC(C)CC(C)(C)C)CC(C)(C)C

InChI

InChI=1S/3C26H48O4/c1-19(17-25(3,4)5)13-15-29-23(27)21-9-11-22(12-10-21)24(28)30-16-14-20(2)18-26(6,7)81-19(17-25(3,4)5)12-14-29-23(27)21-10-9-11-22(16-21)24(28)30-15-13-20(2)18-26(6,7)81-19(17-25(3,4)5)13-15-29-23(27)21-11-9-10-12-22(21)24(28)30-16-14-20(2)18-26(6,7)8/h3*19-22H,9-18H2,1-8H3

InChI Key

QSNOUBLJFWGBSD-UHFFFAOYSA-N

Purity

many component mixture(GC)

Density

0.94

Appearance

Colorless to Almost colorless clear liquid

Refractive Index

1.46

Computed Properties

Hydrogen Bond Donor Count

Hydrogen Bond Acceptor Count

Rotatable Bond Count

Exact Mass

1273.06578002 g/mol

Monoisotopic Mass

1273.06578002 g/mol

Topological Polar Surface Area

158Å²

Heavy Atom Count

Formal Charge

Complexity

1430

Isotope Atom Count

Defined Atom Stereocenter Count

Undefined Atom Stereocenter Count

Defined Bond Stereocenter Count

Undefined Bond Stereocenter Count

Covalently-Bonded Unit Count

Compound Is Canonicalized

Yes

The molarity calculator equation

Mass (g) = Concentration (mol/L) × Volume (L) × Molecular Weight (g/mol)

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The dilution calculator equation

Concentration _(start) × Volume _(start) = Concentration _(final) × Volume _(final)

This equation is commonly abbreviated as: C₁V₁ = C₂V₂

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Diisononyl Cyclohexanedicarboxylate (mixture of isomers)

Product Information

Computed Properties

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