3-methylbut-2-ene-1-thiol

• ChemBase编号: 173420
• 分子式: C5H10S
• 平均质量: 102.1979
• 单一同位素质量: 102.05032132
• SMILES: CC(=CCS)C
• Canonical SMILES: SCC=C(C)C
• InChI: InChI=1S/C5H10S/c1-5(2)3-4-6/h3,6H,4H2,1-2H3
• InChIKey: GYDPOKGOQFTYGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methylbut-2-ene-1-thiol
• IUPAC传统名: 3-methylbut-2-ene-1-thiol
• 别名: 3-Methyl-1-mercapto-2-butene; MBT; Prenyl Mercaptan; Prenylthiol; 3-Methyl-2-buten-1-thiol, Preparation Kit

登记号

• CAS号: 5287-45-6
• PubChem SID: 164229330
• PubChem CID: 146586

理论计算性质

• Acid pKa: 9.998697
• 质子受体: 0
• 质子供体: 1
• LogD (pH = 5.5): 2.0940256
• LogD (pH = 7.4): 2.0930243
• Log P: 2.0940385
• 摩尔折射率: 33.4081 cm^3
• 极化性: 12.783249 Å^3
• 极化表面积: 0.0 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Dichloromethane; Ether; Ethyl Acetate; Hexane
• 外观: Yellow Liquid

安全信息

• 保存注意事项: Readily Oxidized

详细说明

Toronto Research Chemicals - M294400

A volatile aroma compound. We will provide a detailed procedure for the preparation of the thiol from the thiolacetate with spectral data upon request.

参考文献

• Majcher, M., et al.: J. Agric. Food Chem., 55, 5754 (2007)
• Akiyama, M., et al.: Food Sci. Technol. Res., 15, 233 (2007)
• Breme, K., et al.: J. Agric. Food Chem., 57, 8572 (2007)