1-(2H3)methyl-3,3-dimethyl-5-oxo(2,2-2H2)cyclohexane-1-carbonitrile

• ChemBase编号: 171843
• 分子式: C10H15NO
• 平均质量: 165.2322
• 单一同位素质量: 165.11536411
• SMILES: C1(CC(=O)CC(C1)(C)C#N)(C)C
• Canonical SMILES: N#CC1(C)CC(=O)CC(C1)(C)C
• InChI: InChI=1S/C10H15NO/c1-9(2)4-8(12)5-10(3,6-9)7-11/h4-6H2,1-3H3
• InChIKey: JJDFVIDVSCYKDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(^2H₃)methyl-3,3-dimethyl-5-oxo(2,2-^2H₂)cyclohexane-1-carbonitrile
• IUPAC传统名: 1-(^2H₃)methyl-3,3-dimethyl-5-oxo(2,2-^2H₂)cyclohexane-1-carbonitrile
• 别名: 3-Cyano-3,5,5-trimethylcyclohexanone-d5; 3-Oxo-1,5,5-trimethylcyclohexanecarbonitrile-d5; NSC 171143-d5; Isophoronenitrile-d5

登记号

• PubChem SID: 164227753
• PubChem CID: 71749582

理论计算性质

• Acid pKa: 18.520142
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.9119681
• LogD (pH = 7.4): 1.9119681
• Log P: 1.9119681
• 摩尔折射率: 46.9913 cm^3
• 极化性: 18.33316 Å^3
• 极化表面积: 40.86 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: White Solid

详细说明

Toronto Research Chemicals - I821947

Isophorone derivative. Used in the preparation of labeled Isophorone Diamine (I821937).