1-hydroxypropan-2-one

• ChemBase编号: 78183
• 分子式: C3H6O2
• 平均质量: 74.07854
• 单一同位素质量: 74.03677943
• SMILES: OCC(=O)C
• Canonical SMILES: CC(=O)CO
• InChI: InChI=1S/C3H6O2/c1-3(5)2-4/h4H,2H2,1H3
• InChIKey: XLSMFKSTNGKWQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-hydroxypropan-2-one
• IUPAC传统名: acetone alcohol
• 别名: 丙酮醇; 羟基丙酮; 1-Hydroxy-2-propanone; Hydroxyacetone; 1-hydroxypropan-2-one; 1-Hydroxypropan-2-one; Acetol; Hydroxyacetone; ACETOL, 50% SOLN

登记号

• CAS号: 116-09-6
• EC号: 204-124-8
• MDL号: MFCD00004669
• Beilstein号: 605368
• 默克索引号: 1465
• PubChem SID: 162042996; 24848238
• PubChem CID: 8299
• FEMA编号: 4462
• Color Index Number: 11101

理论计算性质

• Acid pKa: 13.882495
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.71096826
• LogD (pH = 7.4): -0.7109684
• Log P: -0.71096826
• 摩尔折射率: 17.897 cm^3
• 极化性: 6.998996 Å^3
• 极化表面积: 37.3 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

• 熔点: -17 °C(lit.); -17°C; -17°C
• 沸点: 145-146 °C(lit.); 145-146°C; 145-146°C
• 闪点: 132.8 °F; 56 °C; 56°C; 56°C(132°F)
• 密度: 1.080; 1.082; 1.082 g/mL at 25 °C(lit.)
• 折射率: 1.4250; n20/D 1.425(lit.)

安全信息

• 保存注意事项: Flammable/Hygroscopic/Air Sensitive/Keep Cold/Store under Argon; Hygroscopic
• RTECS编号: UC2800000
• 联合国危险货物编号: 1224; UN1224
• 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
• TSCA收录: 是
• GHS危险品标识: GHS02
• GHS警示词: Warning
• GHS危险声明: H226
• 个人保护装置: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)
• RID/ADR: UN 1224 3/PG 3
• 保存温度: 2-8°C
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002

产品相关信息

• 纯度: ≥95%; 90%; 95%
• 级别: FG; Kosher; technical grade
• 其他组分: ≤500 ppm sodium carbonate as stabilizer
• 线性分子式: CH3COCH2OH

详细说明

MP Biomedicals - 05215399

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 138185

Frequently Asked Questions
Live Chat and Frequently Asked Questions are available for this Product.
包装
5, 100, 500 g in glass bottle

参考文献

• Acetol esters, formed by DCC coupling, have been employed as a means of carboxyl protection, stable to acid and hydrogenolysis, in peptide synthesis. They can be cleaved with TBAF in THF: Tetrahedron Lett., 33, 3193 (1992).