diethyl (2-oxobutyl)phosphonate

• ChemBase编号: 136244
• 分子式: C8H17O4P
• 平均质量: 208.191941
• 单一同位素质量: 208.08644565
• SMILES: CCC(=O)CP(=O)(OCC)OCC
• Canonical SMILES: CCOP(=O)(CC(=O)CC)OCC
• InChI: InChI=1S/C8H17O4P/c1-4-8(9)7-13(10,11-5-2)12-6-3/h4-7H2,1-3H3
• InChIKey: GQBVFZDYDHGZPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: diethyl (2-oxobutyl)phosphonate
• IUPAC传统名: diethyl 2-oxobutylphosphonate
• 别名: 二乙基(2-氧丁基)膦; (2-Oxobutyl)phosphonic acid diethyl ester; Diethyl propanoylmethylphosphonate; Diethyl (2-oxobutyl)phosphonate

登记号

• CAS号: 1067-73-8
• MDL号: MFCD03427248
• PubChem SID: 162230515; 24879913
• PubChem CID: 4662402

理论计算性质

• Acid pKa: 14.940331
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.2643557
• LogD (pH = 7.4): 1.2643557
• Log P: 1.2643557
• 摩尔折射率: 50.2738 cm^3
• 极化性: 20.291246 Å^3
• 极化表面积: 52.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

理化性质

• 闪点: >110 °C; >230 °F
• 密度: 1.072 g/mL at 25 °C(lit.)
• 折射率: n20/D 1.4360(lit.)

安全信息

• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves

产品相关信息

• 纯度: 96%
• 线性分子式: (C2H5O)2PCH2COCH2CH3

详细说明

Sigma Aldrich - 561053

包装
1, 5 mL in glass bottle
Application
Reactant for synthesis of:
• Oxa(bicyclo)octanone for use in preparing cycloheptane annulated furans1
• Anatoxin-a and homoanatoxin via the Wittig reaction2
• α-Methylene-β-amino ketones3
• 2-Amino-5-phosphono- and 2-amino-4-(phosphonomethyl)thiophenes using the Gewald reaction4
• Aliphatic musk odorants5
• Oxoalkylphosphonates6