1-butyl-4-[2-(4-butylphenyl)ethynyl]benzene

• ChemBase ID: 296530
• Molecular Formular: C22H26
• Molecular Mass: 290.44184
• Monoisotopic Mass: 290.20345083
• SMILES: CCCCc1ccc(cc1)C#Cc1ccc(cc1)CCCC
• Canonical SMILES: CCCCc1ccc(cc1)C#Cc1ccc(cc1)CCCC
• InChI: InChI=1S/C22H26/c1-3-5-7-19-9-13-21(14-10-19)17-18-22-15-11-20(12-16-22)8-6-4-2/h9-16H,3-8H2,1-2H3
• InChIKey: UUVMZCQRPVPWNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-butyl-4-[2-(4-butylphenyl)ethynyl]benzene
• IUPAC Traditional name: 1-butyl-4-[2-(4-butylphenyl)ethynyl]benzene
• Synonyms: 1,2-Bis(4-n-butylphenyl)acetylene; 1-n-Butyl-4-[(4-butylphenyl)ethynyl]benzene; 1-正丁基-4-[(4-正丁基苯基)乙炔基]苯

Database IDs

• CAS Number: 80221-11-0
• MDL Number: MFCD04038794
• PubChem SID: 180682061
• PubChem CID: 13710203

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 7.78857
• LogD (pH = 7.4): 7.78857
• Log P: 7.78857
• Molar Refractivity: 91.583 cm^3
• Polarizability: 37.210102 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 40-42°C
• Boiling Point: 172-174°C/0.5mm

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 99+%