6-(propan-2-yloxy)oxan-3-one

• ChemBase ID: 171949
• Molecular Formular: C8H14O3
• Molecular Mass: 158.19496
• Monoisotopic Mass: 158.09429431
• SMILES: C1OC(CCC1=O)OC(C)C
• Canonical SMILES: O=C1CCC(OC1)OC(C)C
• InChI: InChI=1S/C8H14O3/c1-6(2)11-8-4-3-7(9)5-10-8/h6,8H,3-5H2,1-2H3
• InChIKey: CLECNWNSHRTSJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(propan-2-yloxy)oxan-3-one
• IUPAC Traditional name: 6-isopropoxyoxan-3-one
• Synonyms: Dihydro-6-(1-methylethoxy)-2H-pyran-3(4H)-one; 6-Isopropyloxy-dihydro-2H-pyran-3(4H)-one

Database IDs

• CAS Number: 65712-89-2
• PubChem SID: 164227859
• PubChem CID: 24970948

CALCULATED PROPERTIES

• Acid pKa: 16.207306
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.9827453
• LogD (pH = 7.4): 0.9827453
• Log P: 0.9827453
• Molar Refractivity: 40.6024 cm^3
• Polarizability: 16.226404 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate
• Apperance: Colorless Oil

DETAILS

Toronto Research Chemicals - I872960

Used in the preparation of germination stimulant furopyranones.

REFERENCES

• Nagase, R. et al.; Tetrahedron Lett. 49, 4509 (2008)