ethyl 4-(diethoxyphosphoryl)but-2-enoate

• ChemBase编号: 7543
• 分子式: C10H19O5P
• 平均质量: 250.228621
• 单一同位素质量: 250.09701034
• SMILES: O=C(OCC)/C=C/CP(=O)(OCC)OCC
• Canonical SMILES: CCOC(=O)/C=C/CP(=O)(OCC)OCC
• InChI: InChI=1S/C10H19O5P/c1-4-13-10(11)8-7-9-16(12,14-5-2)15-6-3/h7-8H,4-6,9H2,1-3H3/b8-7+
• InChIKey: LXLODBXSCRTXFG-BQYQJAHWSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(diethoxyphosphoryl)but-2-enoate; ethyl (2E)-4-(diethoxyphosphoryl)but-2-enoate
• IUPAC传统名: ethyl 4-(diethoxyphosphoryl)but-2-enoate; ethyl (2E)-4-(diethoxyphosphoryl)but-2-enoate
• 别名: 4-膦酰丁烯酸三乙酯，异构体混合物; Ethyl (2E)-4-(diethoxyphosphoryl)but-2-enoate; Ethyl trans-4-(diethylphosphono)crotonate; Ethyl trans-4-(diethoxyphosphoryl)crotonate; Ethyl 4-(diethoxyphosphoryl)but-2-enoate; Ethyl 4-(diethylphosphono)crotonate; Ethyl 4-(diethoxyphosphoryl)crotonate; Triethyl 4-phosphonocrotonate; 4-(Diethoxyphosphinyl)-2-butenoic acid ethyl ester; 4-Phosphonocrotonic acid triethyl ester; Triethyl 4-phosphonocrotonate, mixture of isomers

登记号

• CAS号: 10236-14-3
• MDL号: MFCD00009192
• PubChem SID: 24847263; 160970850
• PubChem CID: 5365783

理论计算性质

• 质子供体: 0
• LogD (pH = 5.5): 1.6964072
• LogD (pH = 7.4): 1.6964072
• Log P: 1.6964072
• 摩尔折射率: 61.7596 cm^3
• 极化性: 24.433794 Å^3
• 极化表面积: 61.83 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• 质子受体: 2

分子性质

理化性质

• 沸点: 133-135°C/0.4mm; 135 °C/0.4 mmHg(lit.)
• 闪点: 113 °C; 113°C; 235.4 °F
• 密度: 1.128; 1.128 g/mL at 25 °C(lit.)
• 折射率: 1.4550; n20/D 1.455(lit.)

安全信息

• 保存注意事项: IRRITANT; Irritant
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 36/37/38
• 安全公开号: 26-37/39
• TSCA收录: false
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338
• 个人保护装置: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

产品相关信息

• 纯度: 90%; 90+%
• 级别: technical grade
• 线性分子式: (C2H5O)2P(O)CH2CH=CHCO2C2H5

详细说明

Apollo Scientific Ltd - OR42028

Mixture of cis/trans isomers

Sigma Aldrich - 116092

包装
10 g in glass bottle
Application
Reactant for:
• Iminodipropionic acid as a leaving group for DNA polymerization by HIV-1 reverse transcriptase1
• Stereoselective preparation of C1-C19 fragment of macrolide antibiotic aplyronine A using diastereoselective Nozaki-Hiyama-Kishi coupling reactions2
• Orally bioavailable GPR40 agonist synthesis3
• Synthesis of fluoroketone inhibitors of group VIA calcium-independent phospholipase A24
• Preaparation of mGlu4R agonists5
• Dearomatizing cyclization of nicotinyl-substituted esters and ketones6