1,2-bis(7-methyloctyl) cyclohexane-1,2-dicarboxylate

• ChemBase ID: 125100
• Molecular Formular: C26H48O4
• Molecular Mass: 424.65692
• Monoisotopic Mass: 424.35526002
• SMILES: CC(C)CCCCCCOC(=O)C1CCCCC1C(=O)OCCCCCCC(C)C
• Canonical SMILES: CC(CCCCCCOC(=O)C1CCCCC1C(=O)OCCCCCCC(C)C)C
• InChI: InChI=1S/C26H48O4/c1-21(2)15-9-5-7-13-19-29-25(27)23-17-11-12-18-24(23)26(28)30-20-14-8-6-10-16-22(3)4/h21-24H,5-20H2,1-4H3
• InChIKey: HORIEOQXBKUKGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-bis(7-methyloctyl) cyclohexane-1,2-dicarboxylate
• IUPAC Traditional name: 1,2-bis(7-methyloctyl) cyclohexane-1,2-dicarboxylate
• Synonyms: Diisononyl cyclohexane-1,2-dicarboxylateCyclohexane-1,2-dicarboxylic acid diisononyl esterHexamoll DINCH (tradename).; 1,2-Cyclohexane dicarboxylic acid diisononyl ester

Database IDs

• CAS Number: 166412-78-8
• PubChem SID: 162219450
• PubChem CID: 11524680
• Chemspider ID: 9699466
• Wikipedia Title: 1,2-Cyclohexane_dicarboxylic_acid_diisononyl_ester

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 8.183075
• LogD (pH = 7.4): 8.183075
• Log P: 8.183075
• Molar Refractivity: 123.2764 cm^3
• Polarizability: 49.41641 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 18
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: colorless liquid
• Melting Point: Pour point: -54 °C
• Density: 0.944–0.954 g·cm^-3
• Odor: almost odorless

Safety Information

• Risk Statements: None
• Safety Statements: None
• EU Index: 431-890-2