1-(furan-2-yl)butane-1,3-dione

• ChemBase ID: 112594
• Molecular Formular: C8H8O3
• Molecular Mass: 152.14732
• Monoisotopic Mass: 152.04734412
• SMILES: CC(=O)CC(=O)c1ccco1
• Canonical SMILES: CC(=O)CC(=O)c1ccco1
• InChI: InChI=1S/C8H8O3/c1-6(9)5-7(10)8-3-2-4-11-8/h2-4H,5H2,1H3
• InChIKey: GPYKJDYMMUIUFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(furan-2-yl)butane-1,3-dione
• IUPAC Traditional name: 1-(furan-2-yl)butane-1,3-dione
• Synonyms: 1-(2-FURYL)-2,3-BUTANEDIONE; 2-Furoylacetone; 1-(2-Furyl)-1,3-butanedione; 1-(2-糠酰)-1,3-丁二酮

Database IDs

• CAS Number: 25790-35-6
• EC Number: 247-265-0
• MDL Number: MFCD00041759
• PubChem SID: 162098200
• PubChem CID: 12168

CALCULATED PROPERTIES

• Acid pKa: 7.7436953
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.8105247
• LogD (pH = 7.4): 0.6507927
• Log P: 0.81299394
• Molar Refractivity: 38.7469 cm^3
• Polarizability: 14.738508 Å^3
• Polar Surface Area: 47.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 84-86°C/1mm; 98°C

Safety Information

• 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: 96%

DETAILS

MP Biomedicals - 05224803

MP Biomedicals Rare Chemical collection