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

• ChemBase ID: 145054
• Molecular Formular: C8H8O2
• Molecular Mass: 136.14792
• Monoisotopic Mass: 136.0524295
• SMILES: CC(=O)/C=C\c1ccco1
• 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/b5-4-
• InChIKey: GBKGJMYPQZODMI-PLNGDYQASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3Z)-4-(furan-2-yl)but-3-en-2-one
• IUPAC Traditional name: (3Z)-4-(furan-2-yl)but-3-en-2-one
• Synonyms: 4-(2-Furyl)-3-buten-2-one, predominantly cis; 4-(2-呋喃基)-3-丁烯-2-酮（主要为顺式异构体）

Database IDs

• CAS Number: 108811-61-6
• MDL Number: MFCD00063674
• PubChem SID: 24853948; 162239264
• PubChem CID: 1549522

CALCULATED PROPERTIES

• Acid pKa: 19.609907
• 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: 34-41 °C(lit.)
• Flash Point: 104 °C; 219.2 °F
• Refractive Index: n20/D 1.565(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C8H8O2

DETAILS

Sigma Aldrich - 233048

Packaging
5 g in glass bottle