tetraammonium [(3,7-dimethylocta-2,6-dien-1-yl phosphonato)oxy](phosphonatooxy)phosphinate

• ChemBase编号: 156061
• 分子式: C10H33N4O10P3
• 平均质量: 462.311103
• 单一同位素质量: 462.14095317
• SMILES: CC(=CCC/C(=C/COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])/C)C.[NH4+].[NH4+].[NH4+].[NH4+]
• Canonical SMILES: C/C(=C\COP(=O)(OP(=O)(OP(=O)([O-])[O-])[O-])[O-])/CCC=C(C)C.[NH4+].[NH4+].[NH4+].[NH4+]
• InChI: InChI=1S/C10H21O10P3.4H3N/c1-9(2)5-4-6-10(3)7-8-18-22(14,15)20-23(16,17)19-21(11,12)13;;;;/h5,7H,4,6,8H2,1-3H3,(H,14,15)(H,16,17)(H2,11,12,13);4*1H3
• InChIKey: CLDSCDHQBOJXRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tetraammonium [(3,7-dimethylocta-2,6-dien-1-yl phosphonato)oxy](phosphonatooxy)phosphinate
• IUPAC传统名: tetraammonium (3,7-dimethylocta-2,6-dien-1-yl phosphonato)oxy(phosphonatooxy)phosphinate
• 别名: trans-3,7-Dimethyl-2,6-octadienyl triphosphate ammonium salt; Geranyl triphosphate ammonium salt solution

登记号

• MDL号: MFCD05865233
• PubChem SID: 162250199
• PubChem CID: 71312262

理论计算性质

• Acid pKa: 0.8941916
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -5.1456447
• LogD (pH = 7.4): -5.8751483
• Log P: 1.5352203
• 摩尔折射率: 79.314 cm^3
• 极化性: 32.46737 Å^3
• 极化表面积: 171.14 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: methanol:ammonia solution
• 闪点: 11 °C; 52 °F

安全信息

• 欧盟危险性物质标志: 易燃性(Flammable) (F); 有毒(Toxic) (T)
• 联合国危险货物编号: 1993
• 德国WGK号: 1
• 联合国危险货物等级: 3
• 联合国危险货物包装类别(PG): 1
• 危险公开号: 11-23/24/25-39/23/24/25
• 安全公开号: 7-16-36/37-45
• RID/ADR: UN 1993 3/PG 1
• 保存温度: -20°C

产品相关信息

• 包装: vial of 200 μg
• 运输包装: wet ice
• Empirical Formula (Hill Notation): C10H21O10P3 · 4NH3

详细说明

Sigma Aldrich - G2418

Application
Isoprenoid building block
Physical form
Solution in methanol:10 mM ammonium hydroxide (7:3)