methyl 4,4-dimethoxy-3-oxobutanoate

• ChemBase ID: 54076
• Molecular Formular: C7H12O5
• Molecular Mass: 176.16718
• Monoisotopic Mass: 176.06847348
• SMILES: C(C(=O)CC(=O)OC)(OC)OC
• Canonical SMILES: COC(=O)CC(=O)C(OC)OC
• InChI: InChI=1S/C7H12O5/c1-10-6(9)4-5(8)7(11-2)12-3/h7H,4H2,1-3H3
• InChIKey: PJYQRBMGZRVNSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4,4-dimethoxy-3-oxobutanoate
• IUPAC Traditional name: methyl 4,4-dimethoxy-3-oxobutanoate
• Synonyms: 4,4-Dimethoxy-3-oxo-butyric acid methyl ester; 4, 4-Dimthoxy-acetoacetic Acid Methyl Ester, 4, 4-Dimethoxy-3-oxo-butyric Acid Methyl Ester; Methyl 4,4-Dimethoxyacetoacetate; Methyl-4,4-(dimethoxy)acetoacetate

Database IDs

• CAS Number: 60705-25-1
• MDL Number: MFCD09840950
• PubChem SID: 162058839
• PubChem CID: 11008445

CALCULATED PROPERTIES

• Acid pKa: 10.223983
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.32465938
• LogD (pH = 7.4): 0.32401717
• Log P: 0.32466757
• Molar Refractivity: 39.711 cm^3
• Polarizability: 16.008715 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Ethyl Acetate; Benzene; Chloroform; Toluene
• Apperance: Colorless Liquid
• Boiling Point: 69-74°C / 1mm Hg

Safety Information

• Storage Condition: -20°C Freezer, Under Inert Atmosphere
• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%

DETAILS

Toronto Research Chemicals - M302790

Greater than 95 % pure. Useful for Aldol condensations.