1-(oxan-4-yl)propan-1-one

• ChemBase ID: 285265
• Molecular Formular: C8H14O2
• Molecular Mass: 142.19556
• Monoisotopic Mass: 142.09937969
• SMILES: C(=O)(C1CCOCC1)CC
• Canonical SMILES: CCC(=O)C1CCOCC1
• InChI: InChI=1S/C8H14O2/c1-2-8(9)7-3-5-10-6-4-7/h7H,2-6H2,1H3
• InChIKey: JTOHKFHWPJJISH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(oxan-4-yl)propan-1-one
• IUPAC Traditional name: 1-(oxan-4-yl)propan-1-one
• Synonyms: 1-(oxan-4-yl)propan-1-one; 1-(Tetrahydro-pyran-4-yl)-propan-1-one

Database IDs

• CAS Number: 855235-50-6
• MDL Number: MFCD16300771
• PubChem SID: 180670796
• PubChem CID: 345647

CALCULATED PROPERTIES

• Acid pKa: 18.728487
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2278215
• LogD (pH = 7.4): 1.2278215
• Log P: 1.2278215
• Molar Refractivity: 39.5724 cm^3
• Polarizability: 15.5047455 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.047

Product Information

• Purity: 95%; 97%