2-methylpent-4-yn-2-ol

• ChemBase ID: 286330
• Molecular Formular: C6H10O
• Molecular Mass: 98.143
• Monoisotopic Mass: 98.07316494
• SMILES: C(#C)CC(O)(C)C
• Canonical SMILES: C#CCC(O)(C)C
• InChI: InChI=1S/C6H10O/c1-4-5-6(2,3)7/h1,7H,5H2,2-3H3
• InChIKey: BXOJBMSEIGMKSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylpent-4-yn-2-ol
• IUPAC Traditional name: 2-methylpent-4-yn-2-ol
• Synonyms: 2-methylpent-4-yn-2-ol

Database IDs

• MDL Number: MFCD13192001
• PubChem SID: 180671861
• PubChem CID: 234735

CALCULATED PROPERTIES

• Acid pKa: 18.044304
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.6953188
• LogD (pH = 7.4): 0.6953189
• Log P: 0.6953189
• Molar Refractivity: 29.6535 cm^3
• Polarizability: 11.301622 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.523

Product Information

• Purity: 95%