1-cyclopropylethan-1-one

• ChemBase编号: 61954
• 分子式: C5H8O
• 平均质量: 84.11642
• 单一同位素质量: 84.05751488
• SMILES: C(=O)(C)C1CC1
• Canonical SMILES: CC(=O)C1CC1
• InChI: InChI=1S/C5H8O/c1-4(6)5-2-3-5/h5H,2-3H2,1H3
• InChIKey: HVCFCNAITDHQFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropylethan-1-one
• IUPAC传统名: cyclopropyl methyl ketone
• 别名: 乙酰基环丙烷; 环丙基甲基酮; Cyclopropyl methyl ketone; Acetylcyclopropane; Cyclopropylethan-1-one; Cyclopropyl methyl ketone; ACETYLCYCLOPROPANE; 1-Cyclopropyl-ethanone; 1-Cyclopropylethanone; Cyclopropyl methyl ketone

登记号

• CAS号: 765-43-5
• EC号: 212-146-4
• MDL号: MFCD00001297
• Beilstein号: 1633817
• PubChem SID: 162027693; 24892380; 24858049
• PubChem CID: 13004

理论计算性质

• Acid pKa: 19.476469
• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 0.88607603
• LogD (pH = 7.4): 0.88607603
• Log P: 0.88607603
• 摩尔折射率: 23.594 cm^3
• 极化性: 9.282628 Å^3
• 极化表面积: 17.07 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: <-70°C; >-70°C
• 沸点: 111-113°C; 113-114°C; 114 °C(lit.)
• 闪点: 16°C(61°F); 21 °C; 21°C; 69.8 °F
• 密度: 0.849 g/mL at 25 °C(lit.); 0.898
• 折射率: 1.4240; n20/D 1.424(lit.); n20/D 1.425

安全信息

• 保存注意事项: Highly Flammable/Irritant; TOXIC, FLAMMABLE
• RTECS编号: KM5648000
• 欧盟危险性物质标志: 易燃性(Flammable) (F); X
• 联合国危险货物编号: 1224; UN1992
• 德国WGK号: 3
• 联合国危险货物等级: 3
• 联合国危险货物包装类别(PG): 2; II
• 危险公开号: 11; 11-22-36/37/38
• 安全公开号: 9-16-23-26-36/37; 9-16-29-33
• TSCA收录: false; 否
• GHS危险品标识: GHS02; GHS06
• GHS警示词: Danger
• GHS危险声明: H225; H225-H301-H315-H319-H335
• GHS警示性声明: P210; P210-P301+P310-P303+P361+P353-P305+P351+P338-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 1224 3/PG 2

产品相关信息

• 纯度: ≥98.0% (GC); 97%; 98%; 99%
• 级别: purum
• 线性分子式: C3H5COCH3

详细说明

MP Biomedicals - 05202409

MP Biomedicals Rare Chemical collection

Sigma Aldrich - C120006

包装
25, 100 g in glass bottle

参考文献

• Various cyclopropyl ketones have been used in the synthesis of δ-ketonic phosphonium salts which, protected as thioacetals, have found use in the Wittig reaction: Synthesis, 648 (1987):