3-(2H3)methylfuran

• ChemBase编号: 173733
• 分子式: C5H6O
• 平均质量: 82.10054
• 单一同位素质量: 82.04186481
• SMILES: c1c(coc1)C
• Canonical SMILES: Cc1cocc1
• InChI: InChI=1S/C5H6O/c1-5-2-3-6-4-5/h2-4H,1H3
• InChIKey: KJRRQXYWFQKJIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(^2H₃)methylfuran
• IUPAC传统名: 3-(^2H₃)methylfuran
• 别名: 3-(Methyl-d3)furan; NSC 346905; 3-Methylfuran-d3

登记号

• CAS号: 105855-05-8
• PubChem SID: 164229643
• PubChem CID: 45039817

理论计算性质

• 质子受体: 0
• 质子供体: 0
• LogD (pH = 5.5): 1.6269127
• LogD (pH = 7.4): 1.6269127
• Log P: 1.6269127
• 摩尔折射率: 23.6126 cm^3
• 极化性: 9.030724 Å^3
• 极化表面积: 13.14 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: Chloroform; Ether; Ethyl Acetate
• 外观: Clear Colourless liquid
• 沸点: 62°C

安全信息

• 保存条件: Amber Vial, Refrigerator, Under Inert Atmosphere

详细说明

Toronto Research Chemicals - M305442

Labelled 3-Methylfuran (M305443). 3-Methylfuran is a volatile organic compound (VOCs) used as a potential non-intrusive tool for screening of lung cancer.

参考文献

• McWilliams, et al.: Curr. Oncol. Rep., 4, 487 (2002)
• Buszewski, B., et al.: Biomed. Chromatogr., 21, 553 (2002)
• Ligor, T., et al.: J. Breath. Res., 1, 1 (2002)