1-hydroxy-4-methylpentan-3-one

• ChemBase ID: 238557
• Molecular Formular: C6H12O2
• Molecular Mass: 116.15828
• Monoisotopic Mass: 116.08372962
• SMILES: C(=O)(C(C)C)CCO
• Canonical SMILES: OCCC(=O)C(C)C
• InChI: InChI=1S/C6H12O2/c1-5(2)6(8)3-4-7/h5,7H,3-4H2,1-2H3
• InChIKey: PWKGUHIWXLFLFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-hydroxy-4-methylpentan-3-one
• IUPAC Traditional name: 1-hydroxy-4-methylpentan-3-one
• Synonyms: 1-hydroxy-4-methylpentan-3-one

Database IDs

• MDL Number: MFCD22375410
• PubChem SID: 164294467
• PubChem CID: 14711688

CALCULATED PROPERTIES

• Acid pKa: 15.782223
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.7695666
• LogD (pH = 7.4): 0.7695666
• Log P: 0.7695666
• Molar Refractivity: 31.7978 cm^3
• Polarizability: 12.482089 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.297

Product Information

• Purity: 95%