1-hexyl-4-[2-(4-methylphenyl)ethynyl]benzene

• ChemBase ID: 296367
• Molecular Formular: C21H24
• Molecular Mass: 276.41526
• Monoisotopic Mass: 276.18780077
• SMILES: CCCCCCc1ccc(cc1)C#Cc1ccc(cc1)C
• Canonical SMILES: CCCCCCc1ccc(cc1)C#Cc1ccc(cc1)C
• InChI: InChI=1S/C21H24/c1-3-4-5-6-7-19-12-14-21(15-13-19)17-16-20-10-8-18(2)9-11-20/h8-15H,3-7H2,1-2H3
• InChIKey: XYAMCKXIFIIWHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-hexyl-4-[2-(4-methylphenyl)ethynyl]benzene
• IUPAC Traditional name: 1-hexyl-4-[2-(4-methylphenyl)ethynyl]benzene
• Synonyms: 1-n-Hexyl-4-[(4-methylphenyl)ethynyl]benzene; 4-n-Hexyl-4'-methyldiphenylacetylene; 1-n-Hexyl-4-[(p-tolyl)ethynyl]benzene; 1-正己基-4-[(对甲苯基)乙炔基]苯

Database IDs

• CAS Number: 117923-35-0
• MDL Number: MFCD09909571
• PubChem SID: 180681898
• PubChem CID: 18940085

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 7.3440013
• LogD (pH = 7.4): 7.3440013
• Log P: 7.3440013
• Molar Refractivity: 86.982 cm^3
• Polarizability: 35.364315 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 41-43°C

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 99+%