2-(acetyloxy)-2-(oxiran-2-yl)ethyl acetate

• ChemBase ID: 175971
• Molecular Formular: C8H12O5
• Molecular Mass: 188.17788
• Monoisotopic Mass: 188.06847348
• SMILES: O1CC1C(COC(=O)C)OC(=O)C
• Canonical SMILES: CC(=O)OCC(C1CO1)OC(=O)C
• InChI: InChI=1S/C8H12O5/c1-5(9)11-4-8(7-3-12-7)13-6(2)10/h7-8H,3-4H2,1-2H3
• InChIKey: YUGYUZXUQORZAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(acetyloxy)-2-(oxiran-2-yl)ethyl acetate
• IUPAC Traditional name: 2-(acetyloxy)-2-(oxiran-2-yl)ethyl acetate
• Synonyms: 1-Oxiranyl-1,2-ethanediol Diacetate

Database IDs

• PubChem SID: 164231881
• PubChem CID: 71751360

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.42539456
• LogD (pH = 7.4): -0.42539456
• Log P: -0.42539456
• Molar Refractivity: 41.2715 cm^3
• Polarizability: 17.123043 Å^3
• Polar Surface Area: 65.13 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

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

DETAILS

Toronto Research Chemicals - O846930

Intermediate in the preparation of Butane-1,4-diol metabolites.