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

• ChemBase ID: 296434
• Molecular Formular: C19H20O
• Molecular Mass: 264.3615
• Monoisotopic Mass: 264.15141526
• SMILES: CCCCc1ccc(cc1)C#Cc1ccc(cc1)OC
• Canonical SMILES: CCCCc1ccc(cc1)C#Cc1ccc(cc1)OC
• InChI: InChI=1S/C19H20O/c1-3-4-5-16-6-8-17(9-7-16)10-11-18-12-14-19(20-2)15-13-18/h6-9,12-15H,3-5H2,1-2H3
• InChIKey: QTVHHOAFERRCDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 35684-12-9
• MDL Number: MFCD04038796
• PubChem SID: 180681965
• PubChem CID: 613599

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.7837715
• LogD (pH = 7.4): 5.7837715
• Log P: 5.7837715
• Molar Refractivity: 79.202 cm^3
• Polarizability: 32.363773 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 40°C(N)
• Boiling Point: 172-172°C/1mm

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 99+%