4-(oxan-2-yloxy)butan-2-one

• ChemBase ID: 178410
• Molecular Formular: C9H16O3
• Molecular Mass: 172.22154
• Monoisotopic Mass: 172.10994437
• SMILES: C1CCOC(C1)OCCC(=O)C
• Canonical SMILES: CC(=O)CCOC1CCCCO1
• InChI: InChI=1S/C9H16O3/c1-8(10)5-7-12-9-4-2-3-6-11-9/h9H,2-7H2,1H3
• InChIKey: DOWUFEFCJOTYEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(oxan-2-yloxy)butan-2-one
• IUPAC Traditional name: 4-(oxan-2-yloxy)butan-2-one
• Synonyms: 4-Tetrahydropyranyloxy-butan-2-one 90%

Database IDs

• CAS Number: 20705-59-3
• PubChem SID: 164234320
• PubChem CID: 5314366

CALCULATED PROPERTIES

• Acid pKa: 18.841448
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0697383
• LogD (pH = 7.4): 1.0697383
• Log P: 1.0697383
• Molar Refractivity: 45.3811 cm^3
• Polarizability: 18.057873 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Colourless Oil
• Boiling Point: 64-70°C@0.55mmHg.

Safety Information

• Storage Condition: -20°C Freezer