(3E)-4-(furan-2-yl)but-3-en-2-one

• ChemBase ID: 90528
• Molecular Formular: C8H8O2
• Molecular Mass: 136.14792
• Monoisotopic Mass: 136.0524295
• SMILES: o1cccc1/C=C/C(=O)C
• Canonical SMILES: CC(=O)/C=C/c1ccco1
• InChI: InChI=1S/C8H8O2/c1-7(9)4-5-8-3-2-6-10-8/h2-6H,1H3
• InChIKey: GBKGJMYPQZODMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3E)-4-(furan-2-yl)but-3-en-2-one; 4-(furan-2-yl)but-3-en-2-one
• IUPAC Traditional name: 3-buten-2-one, 4-(2-furanyl)-
• Synonyms: Furfurylideneacetone; 4-(2-Furyl)-3-buten-2-one, cis + trans; 4-(2-furyl)but-3-en-2-one; 4-(2-Furyl)-3-buten-2-one; 4-(2-呋喃基)-3-丁烯-2-酮,顺式+反式

Database IDs

• CAS Number: 623-15-4
• EC Number: 210-774-3
• MDL Number: MFCD00039566
• Beilstein Number: 109696
• PubChem SID: 162077325
• PubChem CID: 735940

CALCULATED PROPERTIES

• Acid pKa: 19.606255
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.5259584
• LogD (pH = 7.4): 1.5259584
• Log P: 1.5259584
• Molar Refractivity: 39.0019 cm^3
• Polarizability: 14.464697 Å^3
• Polar Surface Area: 30.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 33-38°C; 34-41°C
• Boiling Point: 112-115°C/10mm
• Flash Point: 103°C(217°F); 104°C

Safety Information

• Storage Warning: Irritant; Light Sensitive
• RTECS: EM9939000
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%; 98%