cyclohexane-1,3-dione

• ChemBase编号: 69541
• 分子式: C6H8O2
• 平均质量: 112.12652
• 单一同位素质量: 112.0524295
• SMILES: C1(=O)CC(=O)CCC1
• Canonical SMILES: O=C1CCCC(=O)C1
• InChI: InChI=1S/C6H8O2/c7-5-2-1-3-6(8)4-5/h1-4H2
• InChIKey: HJSLFCCWAKVHIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: cyclohexane-1,3-dione
• IUPAC传统名: 1,3 cyclohexanedione
• 别名: 二氢间苯二酚; 1,3-环己二酮; 1,3-Cyclohexanedione; 1,3-Cyclohexandione; Dihydro-1,3-benzenediol; Hydroresorcinol; NSC 57477; 1,3-Cyclohexanedione; Dihydroresorcinol; 1,3-Dioxocyclohexane; Cyclohexane-1,3-dione

登记号

• CAS号: 504-02-9
• EC号: 207-980-0
• MDL号: MFCD00001585
• Beilstein号: 385888
• 默克索引号: 143178
• PubChem SID: 24892301; 162035267; 24857477
• PubChem CID: 10434

理论计算性质

• Acid pKa: 8.145196
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.8199296
• LogD (pH = 7.4): 0.7491514
• Log P: 0.82091093
• 摩尔折射率: 28.9406 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: 101-105 °C(lit.); 101-105°C; 101-105°C; 103-105°C
• 密度: 1.1; 1.100
• 荧光: λex 375 nm; λem 458 nm in H2O (after derivatization of aldehydes)

安全信息

• 保存条件: 2-8°C
• 保存注意事项: Harmful/Irritant/Keep Cold; IRRITANT
• 欧盟危险性物质标志: X
• 德国WGK号: 3
• 危险公开号: 22
• 安全公开号: 36
• TSCA收录: false; 是
• GHS危险品标识: GHS06
• GHS危险声明: H301
• GHS警示性声明: P264-P270-P301+P310-P321-P405-P501A
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• 保存温度: 2-8°C

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: ~97%; ≥97.0% (T); 95+%; 97%; 97+%, may cont. up to 1% NaCl; 99%; TECH
• 级别: for fluorescence; purum
• 燃烧残渣: ~0.5%
• 其他组分: 1-3% sodium chloride as stabilizer
• 线性分子式: C6H8(=O)2

详细说明

MP Biomedicals - 02150744

Purity: ~97%
Contains 3% NaCl as stabilizer.
Reagent for fluorometric determination of aliphatic aldehydes.

Apollo Scientific Ltd - OR28703

Stabilised with 1-3% sodium chloride

Sigma Aldrich - C101605

Application
用于制备 2-取代加合物，它们是合成螺环戊醇、1氧硫杂环戊二烯2和三并五元环的重要中间体。3
包装
5, 100, 500 g in glass bottle

Toronto Research Chemicals - C987890

Nitisinone intermediate.

参考文献

• Alqasoumi, S., et al.: Eur. J. Med. Chem., 45, 1849 (2010)
• For procedures for the conversion to the mono- and bis-silyl enol ethers, using HMDS/imidazole and LDA/TMS chloride respectively, see: Synthesis, 431 (1977).
• Reacts with primary amines to give ?-amino enones, which can be aromatized to m-amino-phenols by oxidation with Hg(OAc)₂: Synthesis, 471 (1982).