3-(2H3)methyl-3-sulfanyl(4,4,4-2H3)butyl formate

• ChemBase编号: 172773
• 分子式: C6H12O2S
• 平均质量: 148.22328
• 单一同位素质量: 148.05580062
• SMILES: SC(CCOC=O)(C)C
• Canonical SMILES: O=COCCC(S)(C)C
• InChI: InChI=1S/C6H12O2S/c1-6(2,9)3-4-8-5-7/h5,9H,3-4H2,1-2H3
• InChIKey: VTAPYUYITKYXJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(^2H₃)methyl-3-sulfanyl(4,4,4-^2H₃)butyl formate
• IUPAC传统名: 3-(^2H₃)methyl-3-sulfanyl(4,4,4-^2H₃)butyl formate
• 别名: 3-Mercapto-3-methyl-1-butanol-d6 1-Formate; 3-Mercapto-3-methylbutyl-d6 Formate

登记号

• CAS号: 162404-32-2
• PubChem SID: 164228683
• PubChem CID: 71750015

理论计算性质

• Acid pKa: 9.969571
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 0.98465884
• LogD (pH = 7.4): 0.9835882
• Log P: 0.98467255
• 摩尔折射率: 39.264 cm^3
• 极化性: 15.614359 Å^3
• 极化表面积: 26.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Ethyl Acetate
• 外观: Clear Colorless Oil

安全信息

• 保存条件: -20°C Freezer, Under Inert Atmosphere

详细说明

Toronto Research Chemicals - M253542

Labelled 3-Mercapto-3-methylbutyl Formate (M253540). 3-Mercapto-3-methylbutyl formate is one of the major odor-active thiol in pan-roasted white sesame seeds.

参考文献

• Czerny, M., et al.: J .Agric. Food Chem., 47, 695 (1999)
• Steinhaus, M., et al.: Eur. Food Res. Technol., 226, 45 (1999)
• Tamura, H., et al.: Agric. Food Chem., 2010, 58, 7368 (1999)