hexane-2,5-dione

• ChemBase编号: 92326
• 分子式: C6H10O2
• 平均质量: 114.1424
• 单一同位素质量: 114.06807956
• SMILES: O=C(CCC(=O)C)C
• Canonical SMILES: CC(=O)CCC(=O)C
• InChI: InChI=1S/C6H10O2/c1-5(7)3-4-6(2)8/h3-4H2,1-2H3
• InChIKey: OJVAMHKKJGICOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: hexane-2,5-dione
• IUPAC传统名: 2,5-hexanedione
• 别名: 双丙酮; 2,5-己二酮; 2,5-己烷二酮; hexane-2,5-dione; Acetonylacetone; 2,5-Hexanedione; 4-Acetylbutan-2-one; 2,5-Dioxohexane; Hexane-2,5-dione 99+%; ACETONYLACETONE; 1,2-diacetylethane; 'α','β'-diacetylethane; acetonyl acetone; diacetonyl; 2,5-diketohexane; 2,5-hexanedione; ACAN; NSC 7621; α,β-Diacetylethane; 2,5-Hexanedione

登记号

• CAS号: 110-13-4
• EC号: 203-738-3
• MDL号: MFCD00008792
• Beilstein号: 506525
• 默克索引号: 1471
• PubChem SID: 162079024; 24844953; 24850126; 24846836; 24849833
• PubChem CID: 8035
• Chemspider ID: 7744
• 维基百科标题: Hexane-2,5-dione

理论计算性质

• Acid pKa: 17.730799
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.2607681
• LogD (pH = 7.4): 0.2607681
• Log P: 0.2607681
• 摩尔折射率: 30.6392 cm^3
• 极化性: 11.939923 Å^3
• 极化表面积: 34.14 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: ≥ 10 g/100 ml (22 °C) in water
• 外观: clear, colorless liquid
• 熔点: -5.5°C; -6 to -5°C; -6°C; -6--5 °C(lit.)
• 沸点: 185-192°C; 191 °C(lit.); 191.4°C; 192-193°C
• 闪点: 174.2 °F; 78 °C; 78°C(172°F); 79 °C; 79°C
• 密度: 0.973; 0.973 g cm^-3, liquid; 0.973 g/mL at 25 °C(lit.); 0.976
• 折射率: 1.425; 1.4250; n20/D 1.425; n20/D 1.425(lit.); n20/D 1.426
• 蒸汽压: 0.43 mmHg ( 20 °C)

安全信息

• 保存注意事项: Harmful/Irritant/Teratogenic/Light Sensitive/Keep Cold/Store under Argon
• RTECS编号: MO3150000
• 欧盟危险性物质标志: X; 有害性(Harmful) (Xn)
• 德国WGK号: 2
• 危险公开号: 20/22-36/37/38-48/20/21/22-62; 36/38-48/20/21/22
• 安全公开号: 23-26-36/37; 9-23-26-36/37
• TSCA收录: 是
• GHS危险品标识: GHS06; GHS07; GHS08
• GHS警示词: Warning
• GHS危险声明: H301-H332-H315-H319-H335-H361-H373-H227; H315-H319-H373
• GHS警示性声明: P210-P260-P301+P310-P305+P351+P338-P405-P501A; P305 + P351 + P338
• 个人保护装置: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

产品相关信息

• 纯度: ≥97.0% (GC); ≥98%; ≥99.0%; ≥99.0% (GC); ≥99.5% (GC); 97%
• 级别: analytical standard; produced by Wacker; puriss. p.a.; technical
• 杂质: ≤0.1% water
• 痕量阳离子: Ca: ≤5 mg/kg; Cd: ≤1 mg/kg; Co: ≤1 mg/kg; Cr: ≤1 mg/kg; Cu: ≤1 mg/kg; Fe: ≤1 mg/kg; K: ≤20 mg/kg; Mg: ≤1 mg/kg; Mn: ≤1 mg/kg; Na: ≤20 mg/kg; Ni: ≤1 mg/kg; Pb: ≤1 mg/kg; Zn: ≤1 mg/kg
• 有效期: (limited shelf life, expiry date on the label)
• 线性分子式: CH3COCH2CH2COCH3

详细说明

MP Biomedicals - 05205404

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 165131

包装
25, 100 g in glass bottle

Sigma Aldrich - A10604

包装
5, 100 g in glass bottle

Sigma Aldrich - 10890

Other Notes
根据要求提供批量采购价

Toronto Research Chemicals - H292490

It is the metabolite implicated in n-hexane neurotoxicity.

参考文献

• Abou-Donia, M., et al.: Biochem. Pharmacol., 27, 2055 (1978)
• Abou-Donia, M., et al.: Biochem. Pharmacol., 27, 2055 (1978)
• DeCaprio, A., et al.: Brain Res., 586, 219 (1978)
• LoPachin, R., et al.: Toxicol. Sci., 86, 214 (1978)
• Primary amines can be protected by conversion to 2,5-dimethylpyrroles, from which they can be released by reaction with hydroxylamine hydrochloride: J. Chem. Soc., Perkin 1, 2801 (1984). The method has been found useful for protecting amino sugars in oligosaccharide synthesis: J. Org. Chem., 63, 4570 (1998), and also in the protection of an arylamine during Cu(I) promoted methoxylation of a ring bromo or iodo substituent; Synthesis, 1599 (1998).