1-(3,4,5,6-tetrahydropyridin-2-yl)ethan-1-one hydrochloride

• ChemBase编号: 159475
• 分子式: C7H12ClNO
• 平均质量: 161.62928
• 单一同位素质量: 161.06074169
• SMILES: C1CN=C(CC1)C(=O)C.Cl
• Canonical SMILES: CC(=O)C1=NCCCC1.Cl
• InChI: InChI=1S/C7H11NO.ClH/c1-6(9)7-4-2-3-5-8-7;/h2-5H2,1H3;1H
• InChIKey: HBGCMUOZFASYRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,4,5,6-tetrahydropyridin-2-yl)ethan-1-one hydrochloride
• IUPAC传统名: 1-(3,4,5,6-tetrahydropyridin-2-yl)ethanone hydrochloride
• 别名: 1-(3,4,5,6-Tetrahydro-2-pyridinyl)ethanone Hydrochloride; Methyl 3,4,5,6-Tetrahydro-2-pyridyl Ketone Hydrochloride; 2-Acetyl-3,4,5,6-tetrahydropyridine Hydrochloride(Technical Grade)

登记号

• CAS号: 27300-28-3
• PubChem SID: 162253610
• PubChem CID: 71313000

理论计算性质

• Acid pKa: 18.432396
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.2929732
• LogD (pH = 7.4): 1.3032757
• Log P: 1.3034087
• 摩尔折射率: 35.9909 cm^3
• 极化性: 13.694504 Å^3
• 极化表面积: 29.43 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: DMSO; Methanol
• 外观: Light Beige Solid
• 熔点: 107-109°C

安全信息

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

详细说明

Toronto Research Chemicals - A188500

The most important bread flavor component.

参考文献

• Buttery, R.G., et al.: J. Agric. Food Chem., 43, 1878 (1995)