3-acetyloxolan-2-one

• ChemBase编号: 107902
• 分子式: C6H8O3
• 平均质量: 128.12592
• 单一同位素质量: 128.04734412
• SMILES: CC(=O)C1CCOC1=O
• Canonical SMILES: CC(=O)C1CCOC1=O
• InChI: InChI=1S/C6H8O3/c1-4(7)5-2-3-9-6(5)8/h5H,2-3H2,1H3
• InChIKey: OMQHDIHZSDEIFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-acetyloxolan-2-one
• IUPAC传统名: 3-acetyloxolan-2-one
• 别名: α-乙酰基-γ-丁内酯; α-乙酰-γ-丁酸内酯; α-Acetylbutyrolactone; omega-ACETYL-γ-BUTYROLACTONE; 3-Acetyldihydro-2(3H)-furanone; 3-Acetyldihydrofuran-2-one; α-Acetyl-γ-butyrolactone; α-Acetyl-γ-hydroxybutyric Acid γ-Lactone; 2-Oxo-3-acetyltetrahydrofuran; NSC 2019; α-(2-Hydroxyethyl)acetoacetic acid γ-lactone; 2-Acetylbutyrolactone; 2-Acetylbutyrolactone; 3-Acetyl-4,5-dihydro-2(3H)-furanone; alpha-Acetyl-gamma-butyrolactone

登记号

• CAS号: 517-23-7
• EC号: 208-235-2
• MDL号: MFCD00005394
• Beilstein号: 112676
• 默克索引号: 1483
• PubChem SID: 162088338; 24890534; 24845124
• PubChem CID: 10601

理论计算性质

• Acid pKa: 8.538291
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.44679475
• LogD (pH = 7.4): 0.4169502
• Log P: 0.2138557
• 摩尔折射率: 30.1509 cm^3
• 极化性: 11.971691 Å^3
• 极化表面积: 43.37 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform
• 外观: Colourless Oil
• 沸点: 107-108 °C/5 mmHg(lit.); 107-108°C/5mm
• 闪点: 113 °C; 135°C(275°F); 235.4 °F
• 密度: 1.19 g/mL at 25 °C(lit.); 1.190
• 折射率: 1.4590; n20/D 1.459(lit.); n20/D 1.460

安全信息

• 保存条件: -20°C Freezer, Under Inert Atmosphere
• RTECS编号: LU3456000
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 1
• 危险公开号: 36/37/38
• 安全公开号: 26-36; 26-37
• TSCA收录: 是
• 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; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• 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: ≥98.0% (GC); ≥99%; 98+%
• 级别: purum
• Empirical Formula (Hill Notation): C6H8O3

详细说明

MP Biomedicals - 05205414

MP Biomedicals Rare Chemical collection

Sigma Aldrich - A13409

包装
5, 100, 500 g in glass bottle

Toronto Research Chemicals - A171250

An intermediate in the synthesis of 2,4-disubstituted pyridines. A fluorogenic reagent for the spectrofluorimetric determination of primary amines.

参考文献

• Toche, R.B. et al.: H. Heterocyclic Chem., 45, 1711 (2008)
• Sabry, S.M., J. Pharm. Biomed. Anal., 40, 1057 (2008)