4-(2-methyl-1,3-dioxolan-2-yl)butan-2-one

• ChemBase ID: 169903
• Molecular Formular: C8H14O3
• Molecular Mass: 158.19496
• Monoisotopic Mass: 158.09429431
• SMILES: C1COC(O1)(CCC(=O)C)C
• Canonical SMILES: CC(=O)CCC1(C)OCCO1
• InChI: InChI=1S/C8H14O3/c1-7(9)3-4-8(2)10-5-6-11-8/h3-6H2,1-2H3
• InChIKey: IJDSLTPBRBKENK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-methyl-1,3-dioxolan-2-yl)butan-2-one
• IUPAC Traditional name: 4-(2-methyl-1,3-dioxolan-2-yl)butan-2-one
• Synonyms: 4-(2-Methyl-1,3-dioxolan-2-yl)-2-butanone; 4-(2-Methyl[1,3]dioxolan-2-yl)butan-2-one; 2,5-Hexanedione Monoethylene Ketal

Database IDs

• CAS Number: 33528-35-7
• PubChem SID: 162264035
• PubChem CID: 538377

CALCULATED PROPERTIES

• Acid pKa: 17.73417
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.58457106
• LogD (pH = 7.4): 0.58457106
• Log P: 0.58457106
• Molar Refractivity: 41.0469 cm^3
• Polarizability: 16.226404 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Clear Colourless Oil
• Boiling Point: 48-53°C / 300-500 mtor

Safety Information

• Storage Condition: Refrigerator
• Storage Warning: Moisture Sensitive; Temperature Sensitive (>25°C)

DETAILS

Toronto Research Chemicals - H292500

Used in the synthesis of Dinordrin and analogs.

REFERENCES

• Sircar, I., et al.: J. Med. Chem., 36, 1735 (1993)
• Law, H., et al.: Eur. J. Med. Chem., 29, 121 (1993)