2,5-dimethyl-2,3-dihydrofuran-3-one

• ChemBase ID: 85587
• Molecular Formular: C6H8O2
• Molecular Mass: 112.12652
• Monoisotopic Mass: 112.0524295
• SMILES: O1C(=CC(=O)C1C)C
• Canonical SMILES: CC1=CC(=O)C(O1)C
• InChI: InChI=1S/C6H8O2/c1-4-3-6(7)5(2)8-4/h3,5H,1-2H3
• InChIKey: ASOSVCXGWPDUGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dimethyl-2,3-dihydrofuran-3-one
• IUPAC Traditional name: 2,5-dimethyl-2H-furan-3-one
• Synonyms: 2,5-Dimethyl-3(2H)-furanone; 2,5-dimethyl-2,3-dihydrofuran-3-one; 2,5-二甲基-3(2H)-呋喃酮

Database IDs

• CAS Number: 14400-67-0
• EC Number: 238-365-5
• MDL Number: MFCD00052571
• PubChem SID: 162072703
• PubChem CID: 85730

CALCULATED PROPERTIES

• Acid pKa: 9.999891
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.7274066
• LogD (pH = 7.4): 0.72633135
• Log P: 0.7274204
• Molar Refractivity: 31.3253 cm^3
• Polarizability: 11.587857 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 259-261°C
• Flash Point: 68°C(154°F)
• Density: 1.06

Safety Information

• TSCA Listed: 是
• GHS Hazard statements: H227

Product Information

• Purity: 94%