5-acetyl-2,2-dimethyl-1,3-dioxane-4,6-dione

• ChemBase ID: 40397
• Molecular Formular: C8H10O5
• Molecular Mass: 186.162
• Monoisotopic Mass: 186.05282342
• SMILES: C1(=O)C(C(=O)OC(O1)(C)C)C(=O)C
• Canonical SMILES: CC(=O)C1C(=O)OC(OC1=O)(C)C
• InChI: InChI=1S/C8H10O5/c1-4(9)5-6(10)12-8(2,3)13-7(5)11/h5H,1-3H3
• InChIKey: BTJDMDJIAAHSRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-acetyl-2,2-dimethyl-1,3-dioxane-4,6-dione
• IUPAC Traditional name: 5-acetyl-2,2-dimethyl-1,3-dioxane-4,6-dione
• Synonyms: 5-Acetyl-2,2-dimethyl-1,3-dioxane-4,6-dione

Database IDs

• CAS Number: 72324-39-1
• MDL Number: MFCD03425724
• PubChem SID: 162045160
• PubChem CID: 2763470

CALCULATED PROPERTIES

• Acid pKa: 3.9248853
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.5650348
• LogD (pH = 7.4): -1.1736199
• Log P: 0.44114685
• Molar Refractivity: 41.0734 cm^3
• Polarizability: 16.526321 Å^3
• Polar Surface Area: 69.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 83 - 85 °C; 83-85°C

Safety Information

• Storage Condition: Store under N2 at 4°C
• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%