4-hydroxy-2,5-dihydrofuran-2-one

• ChemBase ID: 85690
• Molecular Formular: C4H4O3
• Molecular Mass: 100.07276
• Monoisotopic Mass: 100.01604399
• SMILES: O1C(=O)C=C(C1)O
• Canonical SMILES: OC1=CC(=O)OC1
• InChI: InChI=1S/C4H4O3/c5-3-1-4(6)7-2-3/h1,5H,2H2
• InChIKey: JZQBAGOECGRTSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-2,5-dihydrofuran-2-one
• IUPAC Traditional name: 4-hydroxy-5H-furan-2-one
• Synonyms: 4-Hydroxy-2,5-dihydrofuran-2-one; 2,5-Dihydro-4-hydroxyfuran-2-one; 4-Hydroxyfuran-2(5H)-one 98%

Database IDs

• CAS Number: 541-57-1
• MDL Number: MFCD00052187
• PubChem SID: 162072806
• PubChem CID: 54683813

CALCULATED PROPERTIES

• Acid pKa: 5.4515576
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.46025482
• LogD (pH = 7.4): -2.1174173
• Log P: -0.13423131
• Molar Refractivity: 23.1397 cm^3
• Polarizability: 8.626777 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 135-137°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 96%