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

• ChemBase ID: 90497
• Molecular Formular: C7H12O2
• Molecular Mass: 128.16898
• Monoisotopic Mass: 128.08372962
• SMILES: O1CCC(CC1)C(=O)C
• Canonical SMILES: CC(=O)C1CCOCC1
• InChI: InChI=1S/C7H12O2/c1-6(8)7-2-4-9-5-3-7/h7H,2-5H2,1H3
• InChIKey: VNMXIOWPBADSIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(oxan-4-yl)ethan-1-one
• IUPAC Traditional name: 1-(oxan-4-yl)ethanone
• Synonyms: 1-(Tetrahydro-2H-pyran-4-yl)ethan-1-one; 4-Acetyloxane; 4-Acetyltetrahydro-2H-pyran; 1-(Tetrahydro-2H-pyran-4-yl)ethanone; 1-(oxan-4-yl)ethan-1-one; 1-(Tetrahydro-pyran-4-yl)-ethanone

Database IDs

• CAS Number: 137052-08-5
• MDL Number: MFCD08704647
• PubChem SID: 162077295
• PubChem CID: 9877365

CALCULATED PROPERTIES

• Acid pKa: 18.790041
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.5272856
• LogD (pH = 7.4): 0.5272856
• Log P: 0.5272856
• Molar Refractivity: 34.9455 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): -0.576

Safety Information

• Storage Warning: Harmful/Irritant

Product Information

• Purity: 95%; 95+%; 97%