ethyl 4-(4-methoxyphenyl)-2,4-dioxobutanoate

• ChemBase ID: 121295
• Molecular Formular: C13H14O5
• Molecular Mass: 250.24726
• Monoisotopic Mass: 250.08412355
• SMILES: C(=O)(CC(=O)c1ccc(cc1)OC)C(=O)OCC
• Canonical SMILES: CCOC(=O)C(=O)CC(=O)c1ccc(cc1)OC
• InChI: InChI=1S/C13H14O5/c1-3-18-13(16)12(15)8-11(14)9-4-6-10(17-2)7-5-9/h4-7H,3,8H2,1-2H3
• InChIKey: JHWYUCIVJQZDEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-(4-methoxyphenyl)-2,4-dioxobutanoate
• IUPAC Traditional name: ethyl 4-(4-methoxyphenyl)-2,4-dioxobutanoate
• Synonyms: ethyl 4-(4-methoxyphenyl)-2,4-dioxobutanoate; Ethyl 4-(4-methoxyphenyl)-2,4-dioxobutanoate; 4-(4-甲氧基苯基)-2,4-二氧丁酸乙酯

Database IDs

• MDL Number: MFCD01165877
• PubChem SID: 162215648
• PubChem CID: 287267

CALCULATED PROPERTIES

• Acid pKa: 9.071037
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.290589
• LogD (pH = 7.4): 2.281546
• Log P: 2.2907054
• Molar Refractivity: 64.1318 cm^3
• Polarizability: 24.838306 Å^3
• Polar Surface Area: 69.67 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 51 - 53°C; 52-57 °C
• Flash Point: >110 °C; >230 °F
• Hydrophobicity(logP): 1.728

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95%; 97%
• Empirical Formula (Hill Notation): C13H14O5

DETAILS

Sigma Aldrich - 695807

Packaging
1, 5 g in glass bottle