ethyl 3-(furan-2-yl)-3-oxopropanoate

• ChemBase ID: 40168
• Molecular Formular: C9H10O4
• Molecular Mass: 182.1733
• Monoisotopic Mass: 182.0579088
• SMILES: C(C(=O)c1occc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)CC(=O)c1ccco1
• InChI: InChI=1S/C9H10O4/c1-2-12-9(11)6-7(10)8-4-3-5-13-8/h3-5H,2,6H2,1H3
• InChIKey: PKHYBBXBBXOGMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-(furan-2-yl)-3-oxopropanoate
• IUPAC Traditional name: ethyl 3-(furan-2-yl)-3-oxopropanoate
• Synonyms: Ethyl 3-(2-furyl)-3-oxopropanoate; Ethyl 3-(fur-2-yl)-3-oxopropanoate; Ethyl 3-(furan-2-yl)-3-oxopropanoate

Database IDs

• CAS Number: 615-09-8
• MDL Number: MFCD00122473
• PubChem SID: 162044931
• PubChem CID: 2759240

CALCULATED PROPERTIES

• Acid pKa: 9.477086
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.9860247
• LogD (pH = 7.4): 0.98245305
• Log P: 0.98607045
• Molar Refractivity: 44.7135 cm^3
• Polarizability: 17.307396 Å^3
• Polar Surface Area: 56.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 114 °C @ 2mm Hg; 114°C/2mm; 115-120°C/4mm

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive; IRRITANT
• TSCA Listed: false

Product Information

• Purity: > 95%; >95%; 95+%; 98%