1-methoxyhexan-2-one

• ChemBase ID: 277348
• Molecular Formular: C7H14O2
• Molecular Mass: 130.18486
• Monoisotopic Mass: 130.09937969
• SMILES: O=C(COC)CCCC
• Canonical SMILES: CCCCC(=O)COC
• InChI: InChI=1S/C7H14O2/c1-3-4-5-7(8)6-9-2/h3-6H2,1-2H3
• InChIKey: HPVRZSQOEHEUKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16807848
• PubChem SID: 164333258
• PubChem CID: 92679

CALCULATED PROPERTIES

• Acid pKa: 19.425102
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5218314
• LogD (pH = 7.4): 1.5218314
• Log P: 1.5218314
• Molar Refractivity: 36.4771 cm^3
• Polarizability: 14.389824 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.279

Product Information

• Purity: 95%