ethyl 3-(furan-3-yl)-3-oxopropanoate

• ChemBase ID: 148729
• Molecular Formular: C9H10O4
• Molecular Mass: 182.1733
• Monoisotopic Mass: 182.0579088
• SMILES: CCOC(=O)CC(=O)c1ccoc1
• Canonical SMILES: CCOC(=O)CC(=O)c1ccoc1
• InChI: InChI=1S/C9H10O4/c1-2-13-9(11)5-8(10)7-3-4-12-6-7/h3-4,6H,2,5H2,1H3
• InChIKey: OVPIQFGJQAQWAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-(furan-3-yl)-3-oxopropanoate
• IUPAC Traditional name: ethyl 3-(furan-3-yl)-3-oxopropanoate
• Synonyms: Ethyl 3-(furan-3-yl)-3-oxopropanoate; Ethyl β-oxo-3-furanpropionate; β-氧代-3-呋喃丙酸乙酯

Database IDs

• CAS Number: 36878-91-8
• MDL Number: MFCD00011566
• PubChem SID: 24857657; 162242904
• PubChem CID: 336409

CALCULATED PROPERTIES

• Acid pKa: 9.635175
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0660375
• LogD (pH = 7.4): 1.0635513
• Log P: 1.0660694
• Molar Refractivity: 44.836 cm^3
• Polarizability: 17.30487 Å^3
• Polar Surface Area: 56.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 113-116 °C/4 mmHg(lit.)
• Flash Point: >113 °C; >235.4 °F
• Density: 1.153 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.489(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: 95+%; 98%
• Empirical Formula (Hill Notation): C9H10O4

DETAILS

Sigma Aldrich - 293466

Packaging
1 g in glass bottle