1-[2-(4-ethoxyphenyl)ethynyl]-4-pentylbenzene

• ChemBase ID: 296467
• Molecular Formular: C21H24O
• Molecular Mass: 292.41466
• Monoisotopic Mass: 292.18271539
• SMILES: CCCCCc1ccc(cc1)C#Cc1ccc(cc1)OCC
• Canonical SMILES: CCCCCc1ccc(cc1)C#Cc1ccc(cc1)OCC
• InChI: InChI=1S/C21H24O/c1-3-5-6-7-18-8-10-19(11-9-18)12-13-20-14-16-21(17-15-20)22-4-2/h8-11,14-17H,3-7H2,1-2H3
• InChIKey: QRMMWBMCJKXXKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(4-ethoxyphenyl)ethynyl]-4-pentylbenzene
• IUPAC Traditional name: 1-[2-(4-ethoxyphenyl)ethynyl]-4-pentylbenzene
• Synonyms: 1-(4-Ethoxyphenyl)-2-(4-n-pentylphenyl)acetylene; 1-[(4-Ethoxyphenyl)ethynyl]-4-n-pentylbenzene; 1-(4-乙氧苯基)乙炔基-4-正戊基苯

Database IDs

• CAS Number: 95480-29-8
• MDL Number: MFCD01218020
• PubChem SID: 180681998
• PubChem CID: 610223

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 6.585148
• LogD (pH = 7.4): 6.585148
• Log P: 6.585148
• Molar Refractivity: 88.5516 cm^3
• Polarizability: 36.057556 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 62°C(N)
• Boiling Point: 178-180°C/0.5mm

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 99+%