oxetan-2-one

• ChemBase编号: 126131
• 分子式: C3H4O2
• 平均质量: 72.06266
• 单一同位素质量: 72.02112937
• SMILES: O=C1OCC1
• Canonical SMILES: C1COC1=O
• InChI: InChI=1S/C3H4O2/c4-3-1-2-5-3/h1-2H2
• InChIKey: VEZXCJBBBCKRPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: oxetan-2-one
• IUPAC传统名: β propiolactone
• 别名: β-丙内酯; oxetan-2-one; Propiolactone; β-propiolactone; 2-oxetanone; Beta-Propiolactone; 3-Hydroxypropionic acid lactone; Hydracrylic acid β-lactone; β-Propiolactone; β-Lactone Hydracrylic Acid; 1,3-Propiolactone; 3-Propanolide; 3-Propiolactone; BPL; Betaprone; NSC 21626; Propanolide; β-Propiolactone; beta-Propionolide; beta-Propiolactone

登记号

• CAS号: 57-57-8
• EC号: 200-340-1
• MDL号: MFCD00005169
• 默克索引号: 147820
• PubChem SID: 24898684; 162220472
• PubChem CID: 2365
• CHEBI ID: 49073
• CHEMBL: 1200627
• Chemspider ID: 2275
• KEGG ID: D05630
• 美国药典/FDA物质标识码: 6RC3ZT4HB0
• 维基百科标题: Beta-Propiolactone

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): -0.1391099
• LogD (pH = 7.4): -0.1391099
• Log P: -0.1391099
• 摩尔折射率: 15.5531 cm^3
• 极化性: 6.368135 Å^3
• 极化表面积: 26.3 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; miscible in organic solvents; soluble in water
• 外观: Clear Colourless Liquid; colorless liquid
• 熔点: -33 °C(lit.); -33.4 °C; -34°C
• 沸点: 161-163°C; 162 °C (dec.); 162 °C(lit.); 162°C
• 闪点: 158 °F; 70 °C; 70°C(158°F)
• 密度: 1.146; 1.146 g/cm^3; 1.146 g/mL at 25 °C(lit.)
• 折射率: 1.4130; 1.4131; n20/D 1.412(lit.)
• 疏水性(logP): -1.362
• 气味: pungent, acrylic

安全信息

• 保存条件: -20°C Freezer, Under Inert Atmosphere
• 保存注意事项: Moisture Sensitive
• RTECS编号: RQ7350000
• 欧盟危险性物质标志: 剧毒(Highly toxic) (T+)
• 联合国危险货物编号: 3382; UN3382
• 德国WGK号: 3
• 联合国危险货物等级: 6.1
• 联合国危险货物包装类别(PG): 1; I
• 危险公开号: 45-26-36/38
• 安全公开号: 53-45
• TSCA收录: 是
• GHS危险品标识: GHS06; GHS08
• GHS警示词: Danger
• GHS危险声明: H315-H319-H330-H350; H330-H315-H319-H350-H227
• GHS警示性声明: P201-P260-P284-P305 + P351 + P338-P310; P210-P304+P340-P305+P351+P338-P320-P405-P501A
• 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 3382 6.1/PG 1
• 保存温度: -20°C; 2-8°C

产品相关信息

• 纯度: ≥90%; 85-90%; 95%; 97%
• 产品类型: Grade II; Grade III
• Empirical Formula (Hill Notation): C3H4O2

详细说明

Sigma Aldrich - P5648

Caution
Insoluble polymers may form during storage.
包装
1, 5, 10, 50, 100 mL in glass bottle

Sigma Aldrich - P3043

Caution
Insoluble polymers may form during storage.

Sigma Aldrich - 457604

Caution
During storage insolubles may form due to self-polymerization
Warning
OSHA-regulated carcinogen - 29 CFR Part 1910.1013

Toronto Research Chemicals - P775000

Reacts with bacteriphage DNA causing inactivation, repair and recombination.

参考文献

• Cramer, G., et al.: Food Cosmet. Toxicol., 16, 255 (1978)
• Cheeseman, M., et al.: Food Chem. Toxicol., 37, 387 (1978)
• Aptula, A., et al.: Chem Res. Toxicol., 19, 1097 (1978)