diammonium 3,7-dimethylocta-2,6-dien-1-yl phosphate

• ChemBase编号: 153108
• 分子式: C10H25N2O4P
• 平均质量: 268.290261
• 单一同位素质量: 268.15519392
• SMILES: CC(=CCC/C(=C/COP(=O)([O-])[O-])/C)C.[NH4+].[NH4+]
• Canonical SMILES: C/C(=C\COP(=O)([O-])[O-])/CCC=C(C)C.[NH4+].[NH4+]
• InChI: InChI=1S/C10H19O4P.2H3N/c1-9(2)5-4-6-10(3)7-8-14-15(11,12)13;;/h5,7H,4,6,8H2,1-3H3,(H2,11,12,13);2*1H3
• InChIKey: AWWVKXBTDOVFSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: diammonium 3,7-dimethylocta-2,6-dien-1-yl phosphate
• IUPAC传统名: diammonium 3,7-dimethylocta-2,6-dien-1-yl phosphate
• 别名: trans-3,7-Dimethyl-2,6-octadienyl monophosphate ammonium salt; Geranyl monophosphate ammonium salt solution

登记号

• MDL号: MFCD02259189
• PubChem SID: 162247248
• PubChem CID: 71311587

理论计算性质

• Acid pKa: 1.7853975
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.0012336215
• LogD (pH = 7.4): -0.6781877
• Log P: 2.3788173
• 摩尔折射率: 59.8116 cm^3
• 极化性: 23.342258 Å^3
• 极化表面积: 72.42 Å^2
• 可自由旋转的化学键: 6
• 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; 51.8 °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: 1230
• 德国WGK号: 3
• 联合国危险货物等级: 3
• 联合国危险货物包装类别(PG): 2
• 危险公开号: 11-23/24/25-39/23/24/25
• 安全公开号: 16-36/37-45
• GHS危险品标识: GHS02; GHS06; GHS08
• GHS警示词: Danger
• GHS危险声明: H225-H301 + H311 + H331-H370
• GHS警示性声明: P210-P260-P280-P301 + P310-P311
• 个人保护装置: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1230 3/PG 2
• 保存温度: -20°C

产品相关信息

• 纯度: ≥95% (TLC)
• 包装: vial of 200 μg
• 运输包装: wet ice
• Empirical Formula (Hill Notation): C10H19O4P · 2NH3

详细说明

Sigma Aldrich - G2293

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