hex-4-yn-1-ol

• ChemBase ID: 237414
• Molecular Formular: C6H10O
• Molecular Mass: 98.143
• Monoisotopic Mass: 98.07316494
• SMILES: C(#CCCCO)C
• Canonical SMILES: CC#CCCCO
• InChI: InChI=1S/C6H10O/c1-2-3-4-5-6-7/h7H,4-6H2,1H3
• InChIKey: VNUUMNNQQSAYCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hex-4-yn-1-ol
• IUPAC Traditional name: hex-4-yn-1-ol
• Synonyms: hex-4-yn-1-ol

Database IDs

• MDL Number: MFCD16251111
• PubChem SID: 164293324
• PubChem CID: 70235

CALCULATED PROPERTIES

• Acid pKa: 16.741562
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.279166
• LogD (pH = 7.4): 1.279166
• Log P: 1.279166
• Molar Refractivity: 30.6983 cm^3
• Polarizability: 11.301622 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.673

Product Information

• Purity: 95%