2-tert-butyl-2-methyl-1,3-dioxane-4,6-dione

• ChemBase ID: 241462
• Molecular Formular: C9H14O4
• Molecular Mass: 186.20506
• Monoisotopic Mass: 186.08920893
• SMILES: C1(OC(=O)CC(=O)O1)(C(C)(C)C)C
• Canonical SMILES: CC(C1(C)OC(=O)CC(=O)O1)(C)C
• InChI: InChI=1S/C9H14O4/c1-8(2,3)9(4)12-6(10)5-7(11)13-9/h5H2,1-4H3
• InChIKey: COOZARBOMFFIFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-tert-butyl-2-methyl-1,3-dioxane-4,6-dione
• IUPAC Traditional name: 2-tert-butyl-2-methyl-1,3-dioxane-4,6-dione
• Synonyms: 2-tert-butyl-2-methyl-1,3-dioxane-4,6-dione

Database IDs

• MDL Number: MFCD02815344
• PubChem SID: 164297372
• PubChem CID: 1490818

CALCULATED PROPERTIES

• Acid pKa: 10.625199
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9853874
• LogD (pH = 7.4): 1.9851323
• Log P: 1.9853907
• Molar Refractivity: 44.4587 cm^3
• Polarizability: 18.185108 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 72 - 74°C
• Hydrophobicity(logP): 0.817

Product Information

• Purity: 95%