1-(furan-3-yl)ethan-1-one

• ChemBase ID: 42601
• Molecular Formular: C6H6O2
• Molecular Mass: 110.11064
• Monoisotopic Mass: 110.03677943
• SMILES: c1(C(=O)C)cocc1
• Canonical SMILES: CC(=O)c1cocc1
• InChI: InChI=1S/C6H6O2/c1-5(7)6-2-3-8-4-6/h2-4H,1H3
• InChIKey: GCCKHXWBNPBUOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(furan-3-yl)ethan-1-one
• IUPAC Traditional name: 1-(furan-3-yl)ethanone
• Synonyms: 1-(3-Furyl)-1-ethanone; 1-(Fur-3-yl)ethan-1-one; 3-Acetylfuran; 1-(furan-3-yl)ethan-1-one; 1-(3-Furyl)-1-ethanone; 3-Acetylfuran; 1-Furan-3-yl-ethanone

Database IDs

• CAS Number: 14313-09-8
• MDL Number: MFCD01568491
• PubChem SID: 162047364
• PubChem CID: 818894

CALCULATED PROPERTIES

• Acid pKa: 15.211399
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.6711389
• LogD (pH = 7.4): 0.6711388
• Log P: 0.6711389
• Molar Refractivity: 28.9742 cm^3
• Polarizability: 10.951751 Å^3
• Polar Surface Area: 30.21 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 45-47°C; 47 °C; 47°C; 52 - 54°C
• Hydrophobicity(logP): 0.757

Safety Information

• Storage Condition: Store under N2 at -18°C
• Storage Warning: Air Sensitive; IRRITANT; Toxic/Keep Cold
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: >95%; >97%; 95%; 97%