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

• ChemBase编号: 125242
• 分子式: C6H9NO
• 平均质量: 111.14176
• 单一同位素质量: 111.06841391
• SMILES: CC(=O)C1=NCCC1
• Canonical SMILES: CC(=O)C1=NCCC1
• InChI: InChI=1S/C6H9NO/c1-5(8)6-3-2-4-7-6/h2-4H2,1H3
• InChIKey: DQBQWWSFRPLIAX-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 85213-22-5
• PubChem SID: 162219592
• PubChem CID: 522834
• CHEBI ID: 67125
• Chemspider ID: 456071
• 医学主题词(MeSH): 2-Acetyl-1-pyrroline
• 美国药典/FDA物质标识码: IGC0W6LY94
• 维基百科标题: 2-Acetyl-1-pyrroline

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: Chloroform
• 外观: Yellow to Orange Liquid

安全信息

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

详细说明

Toronto Research Chemicals - A187650

It is isolated from rice and identified as the compound responsible for the flavor and aroma of scented rice after cooking.Please note that the packsizes reflect the amount of solution, not the amount of material in solution.

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)