heptane-1,2,3-triol

• ChemBase编号: 138153
• 分子式: C7H16O3
• 平均质量: 148.20014
• 单一同位素质量: 148.10994437
• SMILES: CCCCC(C(CO)O)O
• Canonical SMILES: CCCCC(C(CO)O)O
• InChI: InChI=1S/C7H16O3/c1-2-3-4-6(9)7(10)5-8/h6-10H,2-5H2,1H3
• InChIKey: HXYCHJFUBNTKQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: heptane-1,2,3-triol
• IUPAC传统名: heptane-1,2,3-triol
• 别名: 1,2,3-庚三醇; Additive Screening Solution 09/Fluka kit no 78374; 1,2,3-Heptanetriol Isomer T 1 M solution; Additive Screening Solution 08/Fluka kit no 78374; 1,2,3-Heptanetriol solution; 1,2,3-Heptanetriol Isomer H 0.5 solution; 1,2,3-Heptanetriol

登记号

• CAS号: 103404-57-5
• MDL号: MFCD00010517
• Beilstein号: 1737083
• PubChem SID: 24874021; 162232411; 24885106; 24873408
• PubChem CID: 124604

理论计算性质

• Acid pKa: 13.340086
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.010779279
• LogD (pH = 7.4): -0.010779771
• Log P: -0.010779273
• 摩尔折射率: 38.6609 cm^3
• 极化性: 15.51123 Å^3
• 极化表面积: 60.69 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 52-55 °C(lit.); 79-81 °C
• 密度: 1.01 g/mL at 20 °C

安全信息

• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves; Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥98.0% (GC); 98%
• 线性分子式: CH3(CH2)3CH(OH)CH(OH)CH2OH

详细说明

Sigma Aldrich - 51845

Other Notes
Amphiphile used for the crystallization of membrane proteins. It is added prior to crystallization to the protein solubilized by a small detergent (LDAO or octyl glucoside)1,2; Crystallization of reaction centers3,4