2-methylpent-4-en-2-ol

• ChemBase ID: 797854
• Molecular Formular: C6H12O
• Molecular Mass: 100.15888
• Monoisotopic Mass: 100.088815
• SMILES: CC(CC=C)(O)C
• Canonical SMILES: C=CCC(O)(C)C
• InChI: InChI=1S/C6H12O/c1-4-5-6(2,3)7/h4,7H,1,5H2,2-3H3
• InChIKey: UYOPRNGQFQWYER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylpent-4-en-2-ol
• IUPAC Traditional name: 2-methylpent-4-en-2-ol
• Synonyms: 2-Methyl-pent-4-en-2-ol

Database IDs

• CAS Number: 624-97-5

CALCULATED PROPERTIES

• Acid pKa: 18.63847
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.1984856
• LogD (pH = 7.4): 1.1984856
• Log P: 1.1984856
• Molar Refractivity: 31.236 cm^3
• Polarizability: 12.164464 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%