1-(3,4-dihydro-2H-pyrrol-5-yl)(1,2-13C2)ethan-1-one

• ChemBase编号: 159428
• 分子式: C6H9NO
• 平均质量: 113.12706968
• 单一同位素质量: 113.07512359
• SMILES: C1CC(=NC1)[13C](=O)[13CH3]
• Canonical SMILES: [13CH3][13C](=O)C1=NCCC1
• InChI: InChI=1S/C6H9NO/c1-5(8)6-3-2-4-7-6/h2-4H2,1H3/i1+1,5+1
• InChIKey: DQBQWWSFRPLIAX-AEGZSVGQSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,4-dihydro-2H-pyrrol-5-yl)(1,2-^1^3C₂)ethan-1-one
• IUPAC传统名: 1-(4,5-dihydro-3H-pyrrol-2-yl)(1,2-^1^3C₂)ethanone
• 别名: 1-(3,4-Dihydro-2H-pyrrol-5-yl)ethanone-13C2; 2-Acetyl-4,5-dihydro-3H-pyrrole-13C2; 2-Acetyl-1-pyrroline-13C2 85% (10% w/w in DCM)

登记号

• CAS号: 1246819-73-7
• PubChem SID: 162253563
• PubChem CID: 71312979

理论计算性质

• Acid pKa: 18.440199
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.85079753
• LogD (pH = 7.4): 0.8587378
• Log P: 0.85884005
• 摩尔折射率: 31.3899 cm^3
• 极化性: 11.856593 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: Cloroform; Ethyl Acetate
• 外观: Orange Liquid

安全信息

• 保存条件: -86?C Freezer

详细说明

Toronto Research Chemicals - A187652

Labelled 2-acetyl-1-pyrroline. It is isolated from rice and identified as the compound responsible for the flavor and aroma of scented rice after cooking.

参考文献

• Buttery, R., et al.: J. Agric. Food Chem., 36, 1006 (1988)
• Costello, P., et al.: J. Agric. Food Chem., 50, 7079 (1988)
• Park, D., et al.: Food Chem., 99, 538 (1988)