2,2-dimethylpropanoyl 2,2-dimethylpropanoate

• ChemBase编号: 112723
• 分子式: C10H18O3
• 平均质量: 186.24812
• 单一同位素质量: 186.12559444
• SMILES: CC(C)(C)C(=O)OC(=O)C(C)(C)C
• Canonical SMILES: O=C(C(C)(C)C)OC(=O)C(C)(C)C
• InChI: InChI=1S/C10H18O3/c1-9(2,3)7(11)13-8(12)10(4,5)6/h1-6H3
• InChIKey: PGZVFRAEAAXREB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-dimethylpropanoyl 2,2-dimethylpropanoate
• IUPAC传统名: trimethylacetic anhydride
• 别名: 特戊酸酐; 2,2-二甲基丙酸酐; 特戊酸酐; 三甲基乙酸酐; PIVALIC ANHYDIRIDE; Pivalic anhydride; 2,2-Dimethylpropionic anhydride; Pivalic anhydride; Trimethylacetic anhydride; Pivalic anhydride; 2,2-Dimethylpropanoic Acid 1,1'-Anhydride; 2,2,2-Trimethylacetic Anhydride; 2,2-Dimethylpropanoyl Anhydride; Neopentanoic Anhydride; Pivalic Acid Anhydride; Pivaloyl Anhydride; Trimethylacetic Anhydride

登记号

• CAS号: 1538-75-6
• EC号: 216-263-1
• MDL号: MFCD00008842
• Beilstein号: 386552
• PubChem SID: 162097636; 24848589; 24887588
• PubChem CID: 15234

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.2865534
• LogD (pH = 7.4): 3.2865534
• Log P: 3.2865534
• 摩尔折射率: 49.4868 cm^3
• 极化性: 19.997911 Å^3
• 极化表面积: 43.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 沸点: 193 °C(lit.); 193°C
• 闪点: 134.6 °F; 57 °C; 63°C(145°F)
• 密度: 0.918; 0.918 g/mL at 25 °C(lit.)
• 折射率: 1.4090; n20/D 1.409; n20/D 1.409(lit.)

安全信息

• 保存条件: Refrigerator
• 保存注意事项: Moisture Sensitive
• 欧盟危险性物质标志: 腐蚀性(Corrosive) (C)
• 联合国危险货物编号: 2920; UN3265
• 德国WGK号: 3
• 联合国危险货物等级: 8
• 联合国危险货物包装类别(PG): 2; III
• 危险公开号: 34
• 安全公开号: 26-36/37/39-45
• TSCA收录: 是
• GHS危险品标识: GHS02; GHS05
• GHS警示词: Danger
• GHS危险声明: H226-H314; H314-H318-H227
• GHS警示性声明: P280-P305 + P351 + P338-P310; P280-P305+P351+P338-P309-P310
• 个人保护装置: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2920 8/PG 2

产品相关信息

• 纯度: ≥98.0% (GC); 95+%; 99%
• 级别: purum
• 线性分子式: [(CH3)3CCO]2O

详细说明

MP Biomedicals - 05225502

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 143502

包装
25, 100 g in glass bottle
Application
分别为苯胺1,2和酚3,4的酰化和酯化试剂。

Toronto Research Chemicals - T795760

A metabolite of a double prodrug (6-dGCV-DPiv) of Ganciclovir (G235000).

参考文献

• Krasny, H.C., et al.: Drug Metab. Dispos., 23, 1242 (1995)
• The direct hydrogenation of carboxylic acids to aldehydes has been achieved in the presence of pivalic anhydride and Tetrakis(triphenylphosphine)palladium(0), 10548: Chem. Lett., 1143 (1998).
• Alcohols can be protected as their pivaloyl (Pv) esters by reaction with the anhydride in the presence of MgBr₂ - Et₃N or Sc(OTf)₃ in acetonitrile: J. Org. Chem., 61, 5702 (1996). See also Trimethylacetyl chloride, A15051.