1-butyl 2-octyl benzene-1,2-dicarboxylate

• ChemBase ID: 797608
• Molecular Formular: C20H30O4
• Molecular Mass: 334.4498
• Monoisotopic Mass: 334.21440944
• SMILES: O(C(=O)c1ccccc1C(=O)OCCCCCCCC)CCCC
• Canonical SMILES: CCCCCCCCOC(=O)c1ccccc1C(=O)OCCCC
• InChI: InChI=1S/C20H30O4/c1-3-5-7-8-9-12-16-24-20(22)18-14-11-10-13-17(18)19(21)23-15-6-4-2/h10-11,13-14H,3-9,12,15-16H2,1-2H3
• InChIKey: MURWRBWZIMXKGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-butyl 2-octyl benzene-1,2-dicarboxylate
• IUPAC Traditional name: 1-butyl 2-octyl phthalate
• Synonyms: Butyl octyl phthalate

Database IDs

• CAS Number: 84-78-6

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 6.4062724
• LogD (pH = 7.4): 6.4062724
• Log P: 6.4062724
• Molar Refractivity: 96.2598 cm^3
• Polarizability: 37.582756 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 98%