[5-(hydroxymethyl)furan-2-yl]methanol

• ChemBase编号: 70984
• 分子式: C6H8O3
• 平均质量: 128.12592
• 单一同位素质量: 128.04734412
• SMILES: o1c(ccc1CO)CO
• Canonical SMILES: OCc1ccc(o1)CO
• InChI: InChI=1S/C6H8O3/c7-3-5-1-2-6(4-8)9-5/h1-2,7-8H,3-4H2
• InChIKey: DSLRVRBSNLHVBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [5-(hydroxymethyl)furan-2-yl]methanol
• IUPAC传统名: 2,5-bis(hydroxymethyl)furan
• 别名: (Fur-2,5-diyl)dimethanol; 2,5-Bis(hydroxymethyl)furan 98+%; Furan-2,5-diyldimethanol; 2,5-furandimethanol; 2,5-bis(hydroxymethyl)fural; 2,5-di(hydroxymethyl)fural; 5-(hydroxymethyl)-furfuryl alcohol; 2,5-Bis(hydroxymethyl)furan; 2,5-Di(hydroxymethyl)furan; 5-(Hydroxymethyl)furfuryl Alcohol; FaRez 6305; NSC 40737; NSC 524614; 5-(Hydroxymethyl)furfuryl Alcohol

登记号

• CAS号: 1883-75-6
• MDL号: MFCD00003253
• PubChem SID: 162036692
• PubChem CID: 74663
• CHEBI ID: 59984
• Chemspider ID: 67238
• 维基百科标题: 2,5-Bis(hydroxymethyl)furan

理论计算性质

• Acid pKa: 13.417847
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -0.58120596
• LogD (pH = 7.4): -0.5812064
• Log P: -0.58120596
• 摩尔折射率: 31.9582 cm^3
• 极化性: 12.16898 Å^3
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: Off-white to pale yellow solid; Off-White to Pale Yellow Solid
• 熔点: 74 - 77°C; 75-76°C; 75-76°C
• 沸点: 275°C
• 闪点: 120 °C
• 密度: 1.283 g/cm^3

安全信息

• 保存条件: Refrigerator
• 保存注意事项: Harmful/Irritant/Keep Cold; IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 95+%

详细说明

Toronto Research Chemicals - H947050

5-(Hydroxymethyl)furfuryl Alcohol is a secondary metabolite of Xylaramide, a new antifungal compound.

参考文献

• Schneider, G., et al.: Biosciences, 51, 802 (1996)