2-methylcyclopentane-1,3-dione

• ChemBase编号: 70284
• 分子式: C6H8O2
• 平均质量: 112.12652
• 单一同位素质量: 112.0524295
• SMILES: C1(=O)C(C(=O)CC1)C
• Canonical SMILES: CC1C(=O)CCC1=O
• InChI: InChI=1S/C6H8O2/c1-4-5(7)2-3-6(4)8/h4H,2-3H2,1H3
• InChIKey: HXZILEQYFQYQCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methylcyclopentane-1,3-dione
• IUPAC传统名: 2-methylcyclopentane-1,3-dione
• 别名: 2-甲基-1,3-环戊二酮; 2-甲基环戊烷-1,3-二酮; 2-Methyl-1,3-cyclopentanedione; 2-Methyl-1,3-cyclopentanedione; 2-Methyl-1,3-dioxocyclopentane; 2-Methylcyclopentane-1,3-dione; 2-Methylcyclopentane-1,3-dione

登记号

• CAS号: 424823-07-4; 765-69-5
• EC号: 212-153-2
• MDL号: MFCD00001406
• Beilstein号: 1237255
• PubChem SID: 24847313; 24884717; 162036007
• PubChem CID: 13005

理论计算性质

• Acid pKa: 9.815537
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.9193077
• LogD (pH = 7.4): 0.9176768
• Log P: 0.9193285
• 摩尔折射率: 28.9141 cm^3
• 极化性: 11.225105 Å^3
• 极化表面积: 34.14 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: 212-215 °C (Lit.); 212-215 °C(lit.); 212-216°C; 213-215°C; 218 - 220°C
• 疏水性(logP): 0.066

安全信息

• 保存注意事项: IRRITANT; Irritant
• 德国WGK号: 3
• TSCA收录: false; 否
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

药理学性质

• 相关基因信息: human ... ACHE(43), BCHE(590), CES1(1066)

产品相关信息

• 纯度: ≥98.0% (GC); 95%; 95+%; 98%; 99%
• 级别: purum
• 线性分子式: CH3C5H5(=O)2

详细说明

Sigma Aldrich - 117021

包装
5, 25 g in glass bottle

Sigma Aldrich - 66515

Other Notes
β-二酮结构单元，查看其用途1

参考文献

• Valuable intermediate for steroid synthesis. For a review, see: Synthesis, 477 (1989). Condensation with methyl vinyl ketone and proline-catalyzed asymmetric aldol cyclization of the product gives a diketone useful in steroid and prostaglandin synthesis: Org. Synth. Coll., 7, 363 (1990):