5-methoxypentan-2-one

• ChemBase ID: 237788
• Molecular Formular: C6H12O2
• Molecular Mass: 116.15828
• Monoisotopic Mass: 116.08372962
• SMILES: O=C(CCCOC)C
• Canonical SMILES: COCCCC(=O)C
• InChI: InChI=1S/C6H12O2/c1-6(7)4-3-5-8-2/h3-5H2,1-2H3
• InChIKey: FXTIMAJUMAQUOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxypentan-2-one
• IUPAC Traditional name: 5-methoxypentan-2-one
• Synonyms: 5-methoxypentan-2-one

Database IDs

• MDL Number: MFCD11655134
• PubChem SID: 164293698
• PubChem CID: 28540

CALCULATED PROPERTIES

• Acid pKa: 19.261124
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.45783222
• LogD (pH = 7.4): 0.45783222
• Log P: 0.45783222
• Molar Refractivity: 32.1026 cm^3
• Polarizability: 12.552849 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.311

Product Information

• Purity: 95%