1-hexyl-4-methylbenzene

• ChemBase ID: 180472
• Molecular Formular: C13H20
• Molecular Mass: 176.2979
• Monoisotopic Mass: 176.15650064
• SMILES: c1(ccc(cc1)C)CCCCCC
• Canonical SMILES: CCCCCCc1ccc(cc1)C
• InChI: InChI=1S/C13H20/c1-3-4-5-6-7-13-10-8-12(2)9-11-13/h8-11H,3-7H2,1-2H3
• InChIKey: BCJOBVWKIGRZCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-hexyl-4-methylbenzene
• IUPAC Traditional name: 1-hexyl-4-methylbenzene
• Synonyms: 1-hexyl-4-methyl-benzene

Database IDs

• PubChem SID: 164236382
• PubChem CID: 519194

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.222932
• LogD (pH = 7.4): 5.222932
• Log P: 5.222932
• Molar Refractivity: 59.1454 cm^3
• Polarizability: 23.159061 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false