1,1,1-triethoxyethane

• ChemBase编号: 109101
• 分子式: C8H18O3
• 平均质量: 162.22672
• 单一同位素质量: 162.12559444
• SMILES: CCOC(C)(OCC)OCC
• Canonical SMILES: CCOC(OCC)(OCC)C
• InChI: InChI=1S/C8H18O3/c1-5-9-8(4,10-6-2)11-7-3/h5-7H2,1-4H3
• InChIKey: NDQXKKFRNOPRDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,1,1-triethoxyethane
• IUPAC传统名: ethane, 1,1,1-triethoxy-; triethyl orthoacetate
• 别名: 1,1,1-三乙氧基乙烷; 原乙酸三乙酯; 原醋酸三乙酯; ETHYL ORTHOACETATE; 1,1,1-triethoxyethane; 1,1,1-Triethoxyethane; Triethyl orthoacetate; Ethyl orthoacetate; Orthoacetic acid triethyl ester

登记号

• CAS号: 78-39-7
• EC号: 201-112-4
• MDL号: MFCD00009223
• Beilstein号: 506201
• PubChem SID: 24886849; 162094657; 24900341
• PubChem CID: 66221

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0645168
• LogD (pH = 7.4): 2.0645168
• Log P: 2.0645168
• 摩尔折射率: 44.4342 cm^3
• 极化性: 17.554483 Å^3
• 极化表面积: 27.69 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

• 沸点: 142 °C(lit.); 142-143°C
• 闪点: 32 °C; 32°C(89°F); 89.6 °F
• 密度: 0.885 g/mL at 25 °C(lit.); 0.887
• 折射率: 1.3970; n20/D 1.396; n20/D 1.396(lit.)

安全信息

• 保存注意事项: Moisture Sensitive
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 联合国危险货物编号: 3272; UN1993
• 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): 3; III
• 危险公开号: 10-36/38
• 安全公开号: 26; 26-37
• TSCA收录: 是
• GHS危险品标识: GHS02; GHS07
• GHS警示词: Warning
• GHS危险声明: H226-H315-H319
• GHS警示性声明: P210-P241-P303+P361+P353-P305+P351+P338-P403+P235-P501A; P305 + P351 + P338
• 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 3272 3/PG 3

产品相关信息

• 纯度: ≥98.0% (GC); 97%; 98%
• 级别: purum
• 线性分子式: CH3C(OC2H5)3

详细说明

Sigma Aldrich - T60402

包装
100, 500 mL in glass bottle
2 L in glass bottle

参考文献

• Under mild acid catalysis, reacts with ethynyl alcohols to give allenic esters, which can be conjugated over alumina. For examples, see: Org. Synth. Coll., 8, 251 (1993):
  
• The products with allylic alcohols undergo Claisen allyl ether rearrangement, with addition of a 2-carbon unit and repositioning of the double bond: J. Am. Chem. Soc., 92, 741 (1970); Tetrahedron Lett., 21, 1285 (1980):
  
• Reaction with BF₃ etherate gives the moderately stable selective alkylating agent, methyl diethoxycarbenium tetrafluoroborate: Synth. Commun., 19, 2307 (1989). Compare Triethyl orthoformate, A13587.
• Reagent for facile esterification of sulfonic and carboxylic acids: Tetrahedron Lett., 34, 7355 (1993).
• For further examples, see: Org. Synth. Coll., 6, 584 (1988); 7, 164 (1990).