1-(oxan-3-yl)ethan-1-one

• ChemBase ID: 248825
• Molecular Formular: C7H12O2
• Molecular Mass: 128.16898
• Monoisotopic Mass: 128.08372962
• SMILES: C(=O)(C1COCCC1)C
• Canonical SMILES: CC(=O)C1CCCOC1
• InChI: InChI=1S/C7H12O2/c1-6(8)7-3-2-4-9-5-7/h7H,2-5H2,1H3
• InChIKey: OYUIDNXVSDOHKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(oxan-3-yl)ethan-1-one
• IUPAC Traditional name: 1-(oxan-3-yl)ethanone
• Synonyms: 1-(oxan-3-yl)ethan-1-one

Database IDs

• MDL Number: MFCD21188429
• PubChem SID: 164304735
• PubChem CID: 53760502

CALCULATED PROPERTIES

• Acid pKa: 19.077415
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.6831931
• LogD (pH = 7.4): 0.6831931
• Log P: 0.6831931
• Molar Refractivity: 34.7915 cm^3
• Polarizability: 13.668409 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.25

Product Information

• Purity: 95%