1-methoxy-3-methylbutan-2-one

• ChemBase ID: 279222
• Molecular Formular: C6H12O2
• Molecular Mass: 116.15828
• Monoisotopic Mass: 116.08372962
• SMILES: C(=O)(C(C)C)COC
• Canonical SMILES: COCC(=O)C(C)C
• InChI: InChI=1S/C6H12O2/c1-5(2)6(7)4-8-3/h5H,4H2,1-3H3
• InChIKey: MJDDENYNARWBHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methoxy-3-methylbutan-2-one
• IUPAC Traditional name: 1-methoxy-3-methylbutan-2-one
• Synonyms: 1-methoxy-3-methylbutan-2-one

Database IDs

• MDL Number: MFCD14691012
• PubChem SID: 164335132
• PubChem CID: 12696419

CALCULATED PROPERTIES

• Acid pKa: 19.44243
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1756804
• LogD (pH = 7.4): 1.1756804
• Log P: 1.1756804
• Molar Refractivity: 31.8496 cm^3
• Polarizability: 12.552849 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.75

Product Information

• Purity: 95%