1-methoxybutan-2-one

• ChemBase ID: 276934
• Molecular Formular: C5H10O2
• Molecular Mass: 102.1317
• Monoisotopic Mass: 102.06807956
• SMILES: O=C(COC)CC
• Canonical SMILES: COCC(=O)CC
• InChI: InChI=1S/C5H10O2/c1-3-5(6)4-7-2/h3-4H2,1-2H3
• InChIKey: AKXHGJCMQJQWMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methoxybutan-2-one
• IUPAC Traditional name: 1-methoxybutan-2-one
• Synonyms: 1-methoxybutan-2-one

Database IDs

• MDL Number: MFCD14691011
• PubChem SID: 164332844
• PubChem CID: 10080345

CALCULATED PROPERTIES

• Acid pKa: 18.923742
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.6326941
• LogD (pH = 7.4): 0.6326941
• Log P: 0.6326941
• Molar Refractivity: 27.2751 cm^3
• Polarizability: 10.71875 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.221

Product Information

• Purity: 95%