1-[2-(4-ethylphenyl)ethynyl]-4-hexylbenzene

• ChemBase ID: 296351
• Molecular Formular: C22H26
• Molecular Mass: 290.44184
• Monoisotopic Mass: 290.20345083
• SMILES: CCCCCCc1ccc(cc1)C#Cc1ccc(cc1)CC
• Canonical SMILES: CCCCCCc1ccc(cc1)C#Cc1ccc(cc1)CC
• InChI: InChI=1S/C22H26/c1-3-5-6-7-8-20-13-15-22(16-14-20)18-17-21-11-9-19(4-2)10-12-21/h9-16H,3-8H2,1-2H3
• InChIKey: ZCEJWGXSGOFJTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(4-ethylphenyl)ethynyl]-4-hexylbenzene
• IUPAC Traditional name: 1-[2-(4-ethylphenyl)ethynyl]-4-hexylbenzene
• Synonyms: 4-Ethyl-4'-n-hexyldiphenylacetylene; 1-Ethyl-4-[(4-n-hexylphenyl)ethynyl]benzene; 1-乙烷基-4-[4-正己基苯基乙炔基]苯

Database IDs

• CAS Number: 117923-34-9
• MDL Number: MFCD09909569
• PubChem SID: 180681882
• PubChem CID: 18952851

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: 37.210285 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 10-12°C
• Boiling Point: 172-174°C/0.5mm
• Refractive Index: 1.5900

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 99+%