ethyl 2,4-dioxo-4-phenylbutanoate

• ChemBase ID: 121294
• Molecular Formular: C12H12O4
• Molecular Mass: 220.22128
• Monoisotopic Mass: 220.07355886
• SMILES: C(=O)(CC(=O)c1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)C(=O)CC(=O)c1ccccc1
• InChI: InChI=1S/C12H12O4/c1-2-16-12(15)11(14)8-10(13)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3
• InChIKey: UVJQQYMWMAISMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2,4-dioxo-4-phenylbutanoate
• IUPAC Traditional name: ethyl 2,4-dioxo-4-phenylbutanoate
• Synonyms: Ethyl 4-phenyl-2,4-dioxobutanoate; ethyl 2,4-dioxo-4-phenylbutanoate; 4-苯基-2,4-二氧丁酸乙酯

Database IDs

• CAS Number: 6296-54-4
• MDL Number: MFCD01935977
• PubChem SID: 162215647
• PubChem CID: 226503

CALCULATED PROPERTIES

• Acid pKa: 9.218908
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.448294
• LogD (pH = 7.4): 2.4418406
• Log P: 2.448377
• Molar Refractivity: 57.6686 cm^3
• Polarizability: 22.294601 Å^3
• Polar Surface Area: 60.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 36-41 °C; 38 - 40°C
• Flash Point: >110 °C; >230 °F
• Hydrophobicity(logP): 1.827

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): C12H12O4

DETAILS

Sigma Aldrich - 695785

Packaging
1, 5 g in glass bottle