1,4-dibutylbenzene

• ChemBase ID: 112217
• Molecular Formular: C14H22
• Molecular Mass: 190.32448
• Monoisotopic Mass: 190.1721507
• SMILES: CCCCc1ccc(CCCC)cc1
• Canonical SMILES: CCCCc1ccc(cc1)CCCC
• InChI: InChI=1S/C14H22/c1-3-5-7-13-9-11-14(12-10-13)8-6-4-2/h9-12H,3-8H2,1-2H3
• InChIKey: VGQOZYOOFXEGDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-dibutylbenzene
• IUPAC Traditional name: 1,4-dibutylbenzene
• Synonyms: p-DI-tert-BUTYL BENZENE

Database IDs

• CAS Number: 1571-86-4
• PubChem SID: 162098242
• PubChem CID: 519170

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.6675005
• LogD (pH = 7.4): 5.6675005
• Log P: 5.6675005
• Molar Refractivity: 63.7464 cm^3
• Polarizability: 25.004797 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05222961

MP Biomedicals Rare Chemical collection