1-ethynyl-4-heptylbenzene

• ChemBase ID: 79482
• Molecular Formular: C15H20
• Molecular Mass: 200.3193
• Monoisotopic Mass: 200.15650064
• SMILES: C#Cc1ccc(cc1)CCCCCCC
• Canonical SMILES: CCCCCCCc1ccc(cc1)C#C
• InChI: InChI=1S/C15H20/c1-3-5-6-7-8-9-15-12-10-14(4-2)11-13-15/h2,10-13H,3,5-9H2,1H3
• InChIKey: CFWOIXKFXVUJPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethynyl-4-heptylbenzene
• IUPAC Traditional name: 1-ethynyl-4-heptylbenzene
• Synonyms: 1-ethynyl-4-heptylbenzene; 4-n-Heptylphenylacetylene; 1-ethynyl-4-heptylbenzene

Database IDs

• CAS Number: 79887-12-0
• MDL Number: MFCD00173882
• PubChem SID: 162044245
• PubChem CID: 2775128

CALCULATED PROPERTIES

• Lipinski's Rule of Five: false
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.3049145
• LogD (pH = 7.4): 5.3049145
• Log P: 5.3049145
• Molar Refractivity: 63.8775 cm^3
• Polarizability: 25.811728 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 6

PROPERTIES

Product Information

• Purity: 95%