3-methoxybutan-2-one

• ChemBase ID: 239271
• Molecular Formular: C5H10O2
• Molecular Mass: 102.1317
• Monoisotopic Mass: 102.06807956
• SMILES: C(=O)(C(OC)C)C
• Canonical SMILES: COC(C(=O)C)C
• InChI: InChI=1S/C5H10O2/c1-4(6)5(2)7-3/h5H,1-3H3
• InChIKey: DLPGPGQJLPODMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxybutan-2-one
• IUPAC Traditional name: 3-methoxybutan-2-one
• Synonyms: 3-methoxybutan-2-one

Database IDs

• MDL Number: MFCD12062689
• PubChem SID: 164295181
• PubChem CID: 12500500

CALCULATED PROPERTIES

• Acid pKa: 18.22207
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.5009225
• LogD (pH = 7.4): 0.5009225
• Log P: 0.5009225
• Molar Refractivity: 27.1421 cm^3
• Polarizability: 10.71875 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.221

Product Information

• Purity: 95%