2-methylpentane-2,4-diol

• ChemBase编号: 104348
• 分子式: C6H14O2
• 平均质量: 118.17416
• 单一同位素质量: 118.09937969
• SMILES: CC(O)CC(C)(C)O
• Canonical SMILES: CC(CC(O)(C)C)O
• InChI: InChI=1S/C6H14O2/c1-5(7)4-6(2,3)8/h5,7-8H,4H2,1-3H3
• InChIKey: SVTBMSDMJJWYQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methylpentane-2,4-diol
• IUPAC传统名: 2-methyl-2,4-pentanediol
• 别名: (±)-2-甲基-2,4-戊二醇; 2-甲基-2,4-戊二醇; (±)-2-甲基-2,4-戊二醇; (±)-2-Methyl-2,4-pentanediol; MPD; Hexylene glycol; Diolane; 1,1,3-Trimethyltrimethylenediol; 2,4-Dihydroxy-2-methylpentane; 2-Methyl-2,4-pentanediol; 2-Methyl-2,4-pentanediol solution; Additive Screening Solution 02/Fluka kit no 78374; 2-Methyl-2,4-pentanediol 3 M solution; Hexylene glycol; R-(-)-2-METHYL-2,4-PENTANEDIOL; (+/-)-Hexylene glycol; (±)-2-Methyl-2,4-pentanediol

登记号

• CAS号: 107-41-5; 99210-90-9
• EC号: 203-489-0
• MDL号: MFCD00004547
• Beilstein号: 1098298
• 默克索引号: 144710
• PubChem SID: 162091624; 24885762; 24897349; 24885763
• PubChem CID: 7870
• Chemspider ID: 7582
• 美国药典/FDA物质标识码: KEH0A3F75J
• 维基百科标题: 2-Methyl-2,4-pentanediol

理论计算性质

• LogD (pH = 7.4): -0.03499263
• Log P: -0.034992624
• 摩尔折射率: 32.8948 cm^3
• 极化性: 13.0251875 Å^3
• 极化表面积: 40.46 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 15.122619
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -0.034992624

分子性质

理化性质

• 溶解度: H2O: soluble1 M at 20 °C, clear, colorless
• 熔点: -40 °C(lit.); -40°C
• 沸点: 197 °C(lit.); 197°C
• 闪点: 201.2 °F; 93°C(199°F); 94 °C
• 密度: 0.922; 0.925 g/mL at 25 °C(lit.)
• 折射率: 1.4270; n20/D 1.427(lit.); n20/D 1.428
• 蒸汽压: 0.02 mmHg ( 20 °C)
• 蒸汽密度: 4.1 (vs air)
• 紫外吸收波长: λ: 260 nm Amax: 0.01; λ: 280 nm Amax: 0.01
• pH值: 6-8 (25 °C, 1 M in H2O)

安全信息

• 保存条件: Room Temperature (15-30°C), Desiccate
• 保存注意事项: Hygroscopic
• RTECS编号: SA0810000
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 1
• 危险公开号: 36/38
• TSCA收录: 是
• GHS危险品标识: GHS07
• GHS警示词: Warning
• 爆炸极限: 7.4 %
• GHS危险声明: H315-H319; H315-H319-H227
• GHS警示性声明: P305 + P351 + P338; P403+P235-P501A
• 个人保护装置: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥98.0% (GC); ≥99%; ≥99% (GC); ≥99.0% (GC); 98%; 99%
• 级别: puriss.; purum
• 燃烧残渣: ≤0.1%
• 杂质: ≤0.0005% Phosphorus (P); insoluble matter, passes filter test
• 痕量阳离子: Al: ≤0.0005%; Al: ≤1 mg/kg; As: ≤0.1 mg/kg; Ba: ≤1 mg/kg; Bi: ≤1 mg/kg; Ca: ≤0.0005%; Ca: ≤5 mg/kg; Cd: ≤1 mg/kg; Co: ≤1 mg/kg; Cr: ≤1 mg/kg; Cu: ≤0.0005%; Cu: ≤1 mg/kg; Fe: ≤0.0005%; Fe: ≤1 mg/kg; K: ≤0.005%; K: ≤20 mg/kg; Li: ≤1 mg/kg; Mg: ≤0.0005%; Mg: ≤1 mg/kg; Mn: ≤1 mg/kg; Mo: ≤1 mg/kg; Na: ≤0.005%; Na: ≤20 mg/kg; NH4+: ≤0.05%; Ni: ≤1 mg/kg; Pb: ≤0.001%; Pb: ≤1 mg/kg; Sr: ≤1 mg/kg; Zn: ≤0.0005%; Zn: ≤1 mg/kg
• 痕量阴离子: chloride (Cl-): ≤0.05%; chloride (Cl-): ≤50 mg/kg; sulfate (SO42-): ≤0.05%; sulfate (SO42-): ≤50 mg/kg
• λ: 1 M in H2O
• 产品线: BioUltra
• 线性分子式: CH3CH(OH)CH2C(CH3)2OH

详细说明

MP Biomedicals - 02155620

Purity: 99%

Sigma Aldrich - M9671

包装
10, 50 g in glass bottle

Sigma Aldrich - 68338

Other Notes
Used in the crystallisation of proteins 1,2

Sigma Aldrich - 112100

包装
18 kg in steel drum
500 g in poly bottle
3 kg in poly bottle

Sigma Aldrich - 239550

包装
50 g in poly bottle

参考文献

• Reagent for crystallization of proteins.