1-ethynyl-4-hexylbenzene

• ChemBase ID: 79483
• Molecular Formular: C14H18
• Molecular Mass: 186.29272
• Monoisotopic Mass: 186.14085058
• SMILES: C#Cc1ccc(cc1)CCCCCC
• Canonical SMILES: CCCCCCc1ccc(cc1)C#C
• InChI: InChI=1S/C14H18/c1-3-5-6-7-8-14-11-9-13(4-2)10-12-14/h2,9-12H,3,5-8H2,1H3
• InChIKey: NFPDFDTYANKKIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethynyl-4-hexylbenzene
• IUPAC Traditional name: 1-ethynyl-4-hexylbenzene
• Synonyms: 1-eth-1-ynyl-4-hexylbenzene; 1-Ethynyl-4-hexylbenzene; 4-n-Hexylphenylacetylene

Database IDs

• CAS Number: 79887-11-9
• MDL Number: MFCD00173883
• PubChem SID: 162044246
• PubChem CID: 2775129

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.860346
• LogD (pH = 7.4): 4.860346
• Log P: 4.860346
• Molar Refractivity: 59.2765 cm^3
• Polarizability: 23.964817 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%