4-methyl-2,6-dioxooxan-4-yl acetate

• ChemBase ID: 159040
• Molecular Formular: C8H10O5
• Molecular Mass: 186.162
• Monoisotopic Mass: 186.05282342
• SMILES: C1C(=O)OC(=O)CC1(C)OC(=O)C
• Canonical SMILES: CC(=O)OC1(C)CC(=O)OC(=O)C1
• InChI: InChI=1S/C8H10O5/c1-5(9)13-8(2)3-6(10)12-7(11)4-8/h3-4H2,1-2H3
• InChIKey: DJIZBLQWKZGCHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-2,6-dioxooxan-4-yl acetate
• IUPAC Traditional name: 4-methyl-2,6-dioxooxan-4-yl acetate
• Synonyms: 4-(Acetyloxy)dihydro-4-methyl-2H-pyran-2,6(3H)-dione,; 3-Acetoxy-3-methylpentane-1,5-dioic Acid Anhydride

Database IDs

• CAS Number: 87894-65-3
• PubChem SID: 162253175
• PubChem CID: 13047604

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.17294382
• LogD (pH = 7.4): -0.17294382
• Log P: -0.17294382
• Molar Refractivity: 40.0838 cm^3
• Polarizability: 16.526321 Å^3
• Polar Surface Area: 69.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Chloroform
• Apperance: Light Yellow Solid
• Melting Point: 79-81°C

Safety Information

• Storage Condition: -20°C Freezer, Under Inert Atmosphere

Product Information

• Purity: 98%

REFERENCES

• Gordon, E., et al.: Bioorg. Med. Chem. Lett., 1, 161 (1991)