1-(3,4-dihydro-2H-pyrrol-5-yl)(1,2,3-13C3)propan-1-one

• ChemBase编号: 176958
• 分子式: C7H11NO
• 平均质量: 128.14630451
• 单一同位素质量: 128.09412849
• SMILES: C1CC(=NC1)[13C](=O)[13CH2][13CH3]
• Canonical SMILES: [13CH3][13CH2][13C](=O)C1=NCCC1
• InChI: InChI=1S/C7H11NO/c1-2-7(9)6-4-3-5-8-6/h2-5H2,1H3/i1+1,2+1,7+1
• InChIKey: OVNCGQSYSSYBPO-BTCZPRMESA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,4-dihydro-2H-pyrrol-5-yl)(1,2,3-^1^3C₃)propan-1-one
• IUPAC传统名: 1-(4,5-dihydro-3H-pyrrol-2-yl)(1,2,3-^1^3C₃)propan-1-one
• 别名: 1-(3,4-Dihydro-2H-pyrrol-5-yl)-1-propanone-13C3; 2-Propionyl-1-pyrroline-13C3DISCONTINUED

登记号

• PubChem SID: 164232868
• PubChem CID: 71751792

理论计算性质

• Acid pKa: 19.015318
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.5500579
• LogD (pH = 7.4): 1.5592573
• Log P: 1.5593759
• 摩尔折射率: 36.0168 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: 2
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - P827802

Labelled 2-propyonyl-1-pyrroline. The most powerful naturally occurring Maillard flavors.

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)