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

• ChemBase编号: 170820
• 分子式: C5H6O3
• 平均质量: 114.09934
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 5-hydroxy-4-methyl-2,5-dihydrofuran-2-one
• IUPAC传统名: 5-hydroxy-4-methyl-5H-furan-2-one
• 别名: 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

登记号

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

理论计算性质

• Acid pKa: 7.4801416
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.41123194
• LogD (pH = 7.4): 0.15306075
• Log P: 0.41575292
• 摩尔折射率: 26.5593 cm^3
• 极化性: 10.436676 Å^3
• 极化表面积: 46.53 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO; Methanol
• 外观: Brownish Yellow Semi Solid
• 疏水性(logP): -0.973

安全信息

• 保存条件: -20°C Freezer

产品相关信息

• 纯度: 95%; 95+%; 97%

详细说明

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.

参考文献

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