2,2-dimethyl-3-(pyrrolidin-1-yl)propanal

• ChemBase编号: 24631
• 分子式: C9H17NO
• 平均质量: 155.23738
• 单一同位素质量: 155.13101417
• SMILES: N1(CC(C=O)(C)C)CCCC1
• Canonical SMILES: O=CC(CN1CCCC1)(C)C
• InChI: InChI=1S/C9H17NO/c1-9(2,8-11)7-10-5-3-4-6-10/h8H,3-7H2,1-2H3
• InChIKey: HZOLQLXOHPPKRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-dimethyl-3-(pyrrolidin-1-yl)propanal
• IUPAC传统名: 2,2-dimethyl-3-(pyrrolidin-1-yl)propanal
• 别名: 2,2-dimethyl-3-(1-pyrrolidinyl)propanal; 2,2-Dimethyl-3-(1-pyrrolidinyl)propanal; 2,2-Dimethyl-3-pyrrolidin-1-ylpropanal

登记号

• CAS号: 296264-94-3
• MDL号: MFCD00457349
• PubChem SID: 160987938
• PubChem CID: 3135969

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -2.1721804
• LogD (pH = 7.4): -1.031961
• Log P: 1.2513473
• 摩尔折射率: 46.4632 cm^3
• 极化性: 18.177366 Å^3
• 极化表面积: 20.31 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• Empirical Formula (Hill Notation): C9H17NO

详细说明

Sigma Aldrich - CBR00189

Other Notes
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