adamantan-2-one

• ChemBase编号: 69625
• 分子式: C10H14O
• 平均质量: 150.21756
• 单一同位素质量: 150.10446507
• SMILES: C12C(=O)C3CC(CC(C1)C3)C2
• Canonical SMILES: O=C1C2CC3CC1CC(C2)C3
• InChI: InChI=1S/C10H14O/c11-10-8-2-6-1-7(4-8)5-9(10)3-6/h6-9H,1-5H2
• InChIKey: IYKFYARMMIESOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: adamantan-2-one
• IUPAC传统名: @adamantanone; adamantanone
• 别名: 2-金刚烷酮; Tricyclo[3.3.1.1~3,7~]decan-2-one; 2-Oxotricyclo[3.3.1.1~3,7~]decane; Adamantan-2-one 98%; 2-Adamantanone; 2-Adamantanone; adamantan-2-one; (1r,3r,5r,7r)-adamantan-2-one

登记号

• CAS号: 700-58-3
• EC号: 211-847-2
• MDL号: MFCD00074737
• Beilstein号: 1210235
• PubChem SID: 162035351
• PubChem CID: 64151

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 2.2207532
• LogD (pH = 7.4): 2.2207532
• Log P: 2.2207532
• 摩尔折射率: 42.8892 cm^3
• 极化性: 17.032516 Å^3
• 极化表面积: 17.07 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

• 熔点: 257(subl.)°C; ca 257°C subl.

安全信息

• 保存注意事项: IRRITANT; Irritant
• RTECS编号: AU5018000
• TSCA收录: false; 否

产品相关信息

• 纯度: 95+%; 97%; 98%

参考文献

• Reductive coupling (TiCl₃/Li) gives (adamantylidene)adamantane, an example of a general method for the synthesis of highly-substituted alkenes: Org. Synth. Coll., 7, 1 (1990).
• Preparation of highly-substituted alkenes by the Wittig reaction gives poor yields with adamantanone. The route involving addition of a Grignard or alkyllithium reagent is to be preferred: J. Org. Chem., 54, 1375 (1989).