6-(propan-2-yloxy)-3,6-dihydro-2H-pyran-3-one

• ChemBase ID: 171950
• Molecular Formular: C8H12O3
• Molecular Mass: 156.17908
• Monoisotopic Mass: 156.07864424
• SMILES: C1OC(C=CC1=O)OC(C)C
• Canonical SMILES: CC(OC1OCC(=O)C=C1)C
• InChI: InChI=1S/C8H12O3/c1-6(2)11-8-4-3-7(9)5-10-8/h3-4,6,8H,5H2,1-2H3
• InChIKey: QOBVYDFJCWOWOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(propan-2-yloxy)-3,6-dihydro-2H-pyran-3-one
• IUPAC Traditional name: 6-isopropoxy-2,6-dihydropyran-3-one
• Synonyms: 6-(1-Methylethoxy)-2H-pyran-3(6H)-one; 6-Isopropyloxy-2H-pyran-3(6H)-one

Database IDs

• CAS Number: 71443-27-1
• PubChem SID: 164227860
• PubChem CID: 10583015

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3651778
• LogD (pH = 7.4): 1.3651778
• Log P: 1.3651778
• Molar Refractivity: 41.4313 cm^3
• Polarizability: 15.97853 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: Yellow Oil

DETAILS

Toronto Research Chemicals - I872970

Used in the preparation of germination stimulant furopyranones.

REFERENCES

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