5-methylidene-2,5-dihydrofuran-2-one

• ChemBase ID: 129147
• Molecular Formular: C5H4O2
• Molecular Mass: 96.08406
• Monoisotopic Mass: 96.02112937
• SMILES: C=C1C=CC(=O)O1
• Canonical SMILES: C=C1C=CC(=O)O1
• InChI: InChI=1S/C5H4O2/c1-4-2-3-5(6)7-4/h2-3H,1H2
• InChIKey: RNYZJZKPGHQTJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methylidene-2,5-dihydrofuran-2-one
• IUPAC Traditional name: protoanemonin
• Synonyms: 4-Methylenebut-2-en-4-olide; Protoanemonin; 5-Methylenefuran-2(5H)-one

Database IDs

• CAS Number: 108-28-1
• PubChem SID: 162223444
• PubChem CID: 66948
• Chemspider ID: 60307
• Wikipedia Title: Protoanemonin

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.7568214
• LogD (pH = 7.4): 0.7568214
• Log P: 0.7568214
• Molar Refractivity: 26.0101 cm^3
• Polarizability: 9.508288 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Pale yellow oil
• Boiling Point: 45 °C (2 hPa)

Safety Information

• LD50: 190 mg·kg^-1 (mouse)

Product Information

• Purity: 98%