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

• ChemBase ID: 296398
• Molecular Formular: C20H22O
• Molecular Mass: 278.38808
• Monoisotopic Mass: 278.16706532
• SMILES: CCCCc1ccc(cc1)C#Cc1ccc(cc1)OCC
• Canonical SMILES: CCCCc1ccc(cc1)C#Cc1ccc(cc1)OCC
• InChI: InChI=1S/C20H22O/c1-3-5-6-17-7-9-18(10-8-17)11-12-19-13-15-20(16-14-19)21-4-2/h7-10,13-16H,3-6H2,1-2H3
• InChIKey: ULERJJLPGXLNFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 85583-83-1
• MDL Number: MFCD01218016
• PubChem SID: 180681929
• PubChem CID: 610253

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 6.140579
• LogD (pH = 7.4): 6.140579
• Log P: 6.140579
• Molar Refractivity: 83.9506 cm^3
• Polarizability: 34.21058 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 54°C(N)
• Boiling Point: 168-170°C/0.5mm

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 99+%