ethyl 2,4-dioxo-4-(thiophen-2-yl)butanoate

• ChemBase ID: 54098
• Molecular Formular: C10H10O4S
• Molecular Mass: 226.249
• Monoisotopic Mass: 226.0299798
• SMILES: s1c(ccc1)C(=O)CC(=O)C(=O)OCC
• Canonical SMILES: CCOC(=O)C(=O)CC(=O)c1cccs1
• InChI: InChI=1S/C10H10O4S/c1-2-14-10(13)8(12)6-7(11)9-4-3-5-15-9/h3-5H,2,6H2,1H3
• InChIKey: GCCFYXYKJZUHMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2,4-dioxo-4-(thiophen-2-yl)butanoate
• IUPAC Traditional name: ethyl 2,4-dioxo-4-(thiophen-2-yl)butanoate
• Synonyms: 2,4-Dioxo-4-thiophen-2-yl-butyric acid ethyl ester; Ethyl 2,4-dioxo-4-(thien-2-yl)butanoate; ethyl 2,4-dioxo-4-(2-thienyl)butanoate

Database IDs

• CAS Number: 36983-36-5
• MDL Number: MFCD00126316
• PubChem SID: 162058861
• PubChem CID: 2799459

CALCULATED PROPERTIES

• Acid pKa: 8.484636
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3608088
• LogD (pH = 7.4): 2.3269367
• Log P: 2.3612583
• Molar Refractivity: 54.5585 cm^3
• Polarizability: 21.053453 Å^3
• Polar Surface Area: 60.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 34°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 90%; tech