methyl 4-(3-methoxy-3-oxopropanoyl)benzoate

• ChemBase ID: 10457
• Molecular Formular: C12H12O5
• Molecular Mass: 236.22068
• Monoisotopic Mass: 236.06847348
• SMILES: c1c(ccc(c1)C(=O)CC(=O)OC)C(=O)OC
• Canonical SMILES: COC(=O)CC(=O)c1ccc(cc1)C(=O)OC
• InChI: InChI=1S/C12H12O5/c1-16-11(14)7-10(13)8-3-5-9(6-4-8)12(15)17-2/h3-6H,7H2,1-2H3
• InChIKey: PAGMDUGVIOXELP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(3-methoxy-3-oxopropanoyl)benzoate
• IUPAC Traditional name: methyl 4-(3-methoxy-3-oxopropanoyl)benzoate
• Synonyms: Methyl [4-(methoxycarbonyl)benzoyl]acetate; Methyl 4-(3-methoxy-3-oxopropanoyl)benzoate; Methyl 4-methoxycarbonylbenzoylacetate

Database IDs

• CAS Number: 22027-52-7; 125369-26-8
• MDL Number: MFCD00800637
• PubChem SID: 160973764
• PubChem CID: 3864207

CALCULATED PROPERTIES

• Acid pKa: 7.0738726
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5610667
• LogD (pH = 7.4): 1.0790817
• Log P: 1.5724928
• Molar Refractivity: 59.5993 cm^3
• Polarizability: 22.998014 Å^3
• Polar Surface Area: 69.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 83-86°C

Safety Information

• Storage Warning: IRRITANT; Toxic/Harmful/Keep Cold
• TSCA Listed: false