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

• ChemBase ID: 170820
• Molecular Formular: C5H6O3
• Molecular Mass: 114.09934
• Monoisotopic Mass: 114.03169405
• SMILES: C1=C(C(OC1=O)O)C
• Canonical SMILES: O=C1C=C(C(O1)O)C
• InChI: InChI=1S/C5H6O3/c1-3-2-4(6)8-5(3)7/h2,5,7H,1H3
• InChIKey: XRNPHZPFAWLRNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-hydroxy-4-methyl-2,5-dihydrofuran-2-one
• IUPAC Traditional name: 5-hydroxy-4-methyl-5H-furan-2-one
• Synonyms: 5-Hydroxy-4-methylfuran-2(5H)-one; 4-Hydroxy-3-methylbut-2-en-4-olide; 4-Methyl-5-hydroxy-2(5H)-furanone; 5-Hydroxy-4-methyl-5H-furan-2-one; γ-Hydroxy-β-methylbutenolide; 5-Hydroxy-4-methyl-2(5H)-furanone; 5-hydroxy-4-methyl-2,5-dihydrofuran-2-one

Database IDs

• CAS Number: 40834-42-2
• MDL Number: MFCD07782086
• PubChem SID: 164226730
• PubChem CID: 115301

CALCULATED PROPERTIES

• Acid pKa: 7.4801416
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.41123194
• LogD (pH = 7.4): 0.15306075
• Log P: 0.41575292
• Molar Refractivity: 26.5593 cm^3
• Polarizability: 10.436676 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: Brownish Yellow Semi Solid
• Hydrophobicity(logP): -0.973

Safety Information

• Storage Condition: -20°C Freezer

Product Information

• Purity: 95%; 95+%; 97%

DETAILS

Toronto Research Chemicals - H947030

5-Hydroxy-4-methyl-2(5H)-furanone is a non-halogenated furanone used in studies to verify the mutagenicity of halogen substituted furanones.

REFERENCES

• Ishiguro, Y. et al.: Environ. Mol. Mutagen., 11, 225 (1988)
• Ishiguro, Y. et al.: Environ. Toxicol. Chem., 6, 935 (1988)