dimethyl (2-oxoheptyl)phosphonate

• ChemBase编号: 74985
• 分子式: C9H19O4P
• 平均质量: 222.218521
• 单一同位素质量: 222.10209572
• SMILES: P(=O)(OC)(OC)CC(=O)CCCCC
• Canonical SMILES: CCCCCC(=O)CP(=O)(OC)OC
• InChI: InChI=1S/C9H19O4P/c1-4-5-6-7-9(10)8-14(11,12-2)13-3/h4-8H2,1-3H3
• InChIKey: LQZCYXCHWNQBKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl (2-oxoheptyl)phosphonate
• IUPAC传统名: dimethyl 2-oxoheptylphosphonate
• 别名: (2-氧代庚基)膦酸二甲酯; (2-Oxoheptyl)phosphonic acid dimethyl ester; Dimethyl (hexanoylmethyl)phosphonate; Dimethyl 2-oxoheptylphosphonate; 1-(Dimethoxyphosphoryl)-2-oxoheptane; Dimethyl (2-oxohept-1-yl)phosphonate 98%

登记号

• CAS号: 36969-89-8
• EC号: 253-293-4
• MDL号: MFCD00009514
• Beilstein号: 1946305
• PubChem SID: 162039903; 24849710
• PubChem CID: 580181

理论计算性质

• Acid pKa: 15.192658
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.8255051
• LogD (pH = 7.4): 1.8255051
• Log P: 1.8255051
• 摩尔折射率: 54.5796 cm^3
• 极化性: 22.115818 Å^3
• 极化表面积: 52.6 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

理化性质

• 沸点: 109 °C/0.4 mmHg(lit.); 109°C/0.4mm
• 闪点: 110 °C; 110°C; 230 °F
• 密度: 1.07 g/mL at 25 °C(lit.); 1.070
• 折射率: 1.4440; n20/D 1.444(lit.)

安全信息

• 保存注意事项: Irritant
• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

产品相关信息

• 纯度: 85%
• 级别: technical grade
• 线性分子式: CH3(CH2)4COCH2P(O)(OCH3)2

详细说明

Sigma Aldrich - 157937

Application
前列腺素合成的关键中间体。
Reactant for:
• Beirut reaction for the preparation of phosphonylated quinoxaline dioxides1
• Preparation of pyrrolomorphinan derivatives as κ opioid agonists via cyclocondensation, Vilsmeier-Haack formylation, Horner-Wadsworth-Emmons reaction, and Kocienski-modified Julia olefination from naltrexone methyl ether2
• Synthesis of C-glycosides amphiphiles via solvent-free Horner-Wadsworth-Emmons reaction with unprotected sugars3
• Preparation of specific inhibitors of endocannabinoid biosynthesis4
包装
1 g in glass bottle