1-(3,4,5,6-tetrahydropyridin-2-yl)(1,2,3-13C3)propan-1-one

• ChemBase编号: 177006
• 分子式: C8H13NO
• 平均质量: 142.17288451
• 单一同位素质量: 142.10977856
• SMILES: C1CN=C(CC1)[13C](=O)[13CH2][13CH3]
• Canonical SMILES: [13CH3][13CH2][13C](=O)C1=NCCCC1
• InChI: InChI=1S/C8H13NO/c1-2-8(10)7-5-3-4-6-9-7/h2-6H2,1H3/i1+1,2+1,8+1
• InChIKey: GGYSXLMPBBMRHY-ZVGCZHATSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,4,5,6-tetrahydropyridin-2-yl)(1,2,3-^1^3C₃)propan-1-one
• IUPAC传统名: 1-(3,4,5,6-tetrahydropyridin-2-yl)(1,2,3-^1^3C₃)propan-1-one
• 别名: 1-(3,4,5,6-Tetrahydro-2-pyridinyl)-1-propanone-13C3; 1'-Oxo-γ-coniceine-13C3; 2-Propionyl-3,4,5,6-tetrahydropyridine-13C3

登记号

• PubChem SID: 164232916
• PubChem CID: 71751821

理论计算性质

• Acid pKa: 19.008993
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.9924529
• LogD (pH = 7.4): 2.003798
• Log P: 2.0039446
• 摩尔折射率: 40.6178 cm^3
• 极化性: 15.534337 Å^3
• 极化表面积: 29.43 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - P827852

Labelled 2-Propionyl-3,4,5,6-tetrahydropyridine. The major flavor component of bread and cooked rice.

参考文献

• Buttery, R., et al.: J. Agric. Food Chem., 31, 823 (1983)
• Kodama, Y., et al.: Helv. Chim. Acta, 88, 187 (1983)