1,2-bis(6-methylheptyl) benzene-1,2-dicarboxylate

• ChemBase ID: 301261
• Molecular Formular: C24H38O4
• Molecular Mass: 390.55612
• Monoisotopic Mass: 390.2770097
• SMILES: CC(C)CCCCCOC(=O)c1ccccc1C(=O)OCCCCCC(C)C
• Canonical SMILES: CC(CCCCCOC(=O)c1ccccc1C(=O)OCCCCCC(C)C)C
• InChI: InChI=1S/C24H38O4/c1-19(2)13-7-5-11-17-27-23(25)21-15-9-10-16-22(21)24(26)28-18-12-6-8-14-20(3)4/h9-10,15-16,19-20H,5-8,11-14,17-18H2,1-4H3
• InChIKey: IJFPVINAQGWBRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-bis(6-methylheptyl) benzene-1,2-dicarboxylate
• IUPAC Traditional name: Diop
• Synonyms: Phthalic acid diisoctyl ester; Diisooctyl phthalate

Database IDs

• CAS Number: 27554-26-3
• EC Number: 248-523-5
• MDL Number: MFCD00036241

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 7.869448
• LogD (pH = 7.4): 7.869448
• Log P: 7.869448
• Molar Refractivity: 114.559 cm^3
• Polarizability: 44.952415 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Density: 0.983
• Refractive Index: 1.4860

Safety Information

• RTECS: TI1300000
• TSCA Listed: 是

Product Information

• Purity: 99%