ethyl 3-(2-methyl-1,3-dioxolan-2-yl)propanoate

• ChemBase ID: 168668
• Molecular Formular: C9H16O4
• Molecular Mass: 188.22094
• Monoisotopic Mass: 188.10485899
• SMILES: C1COC(O1)(CCC(=O)OCC)C
• Canonical SMILES: CCOC(=O)CCC1(C)OCCO1
• InChI: InChI=1S/C9H16O4/c1-3-11-8(10)4-5-9(2)12-6-7-13-9/h3-7H2,1-2H3
• InChIKey: PLUNGZQWVYCJBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-(2-methyl-1,3-dioxolan-2-yl)propanoate
• IUPAC Traditional name: ethyl 3-(2-methyl-1,3-dioxolan-2-yl)propanoate
• Synonyms: 2-Methyl-1,3-dioxolane-2-propanoic Acid Ethyl Ester; Ethyl levulinate ethylene ketal; Ethyl 4-Dioxolan Pentanoate; NSC 46288; Ethyl 3-(2-methyl-[1,3]dioxolan-2-yl)propanoate

Database IDs

• CAS Number: 941-43-5
• PubChem SID: 162262800
• PubChem CID: 70332

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.7576476
• LogD (pH = 7.4): 0.7576476
• Log P: 0.7576476
• Molar Refractivity: 47.0135 cm^3
• Polarizability: 18.791063 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

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

Safety Information

• Storage Condition: Refrigerator

REFERENCES

• Cavallaro, R., et al.: J. Med. Chem., 42, 2527 (1999)
• Jacobs, C., et al.: Biochem., 40, 12864 (1999)