[2-(acetyloxy)ethoxy]methyl acetate

• ChemBase ID: 175950
• Molecular Formular: C7H12O5
• Molecular Mass: 176.16718
• Monoisotopic Mass: 176.06847348
• SMILES: O(CCOC(=O)C)COC(=O)C
• Canonical SMILES: CC(=O)OCOCCOC(=O)C
• InChI: InChI=1S/C7H12O5/c1-6(8)11-4-3-10-5-12-7(2)9/h3-5H2,1-2H3
• InChIKey: XFEQOLXBMLXKDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(acetyloxy)ethoxy]methyl acetate
• IUPAC Traditional name: [2-(acetyloxy)ethoxy]methyl acetate
• Synonyms: (2-Acetoxyethoxy)methylacetate; 1,4-Diacetoxy-2-oxabutane; 2-Acetoxyethyl acetoxymethyl ether; 2-Oxa-1,4-butanediol diacetate; (2-Acetoxyethoxy)methyl acetate

Database IDs

• CAS Number: 59278-00-1
• MDL Number: MFCD09031327
• PubChem SID: 164231860
• PubChem CID: 100999

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.26330283
• LogD (pH = 7.4): -0.26330283
• Log P: -0.26330283
• Molar Refractivity: 38.7096 cm^3
• Polarizability: 16.008715 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Bright Yellow Liquid
• Boiling Point: 114-118°C/4Torr

Safety Information

• Storage Warning: Below 40C

Product Information

• Purity: 95+%

DETAILS

Toronto Research Chemicals - O752250

Intermediate for the preparation of Acyclovir-d4.

REFERENCES

• Seco, J.M., et al.: J. Org. Chem., 64, 4665 (1999)