ethyl 3-oxohexanoate

• ChemBase编号: 85619
• 分子式: C8H14O3
• 平均质量: 158.19496
• 单一同位素质量: 158.09429431
• SMILES: O=C(CC(=O)CCC)OCC
• Canonical SMILES: CCCC(=O)CC(=O)OCC
• InChI: InChI=1S/C8H14O3/c1-3-5-7(9)6-8(10)11-4-2/h3-6H2,1-2H3
• InChIKey: KQWWVLVLVYYYDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-oxohexanoate
• IUPAC传统名: ethyl 3-oxohexanoate
• 别名: 丁酰乙酸乙酯; 3-氧代己酸乙酯; 丁酰乙酸乙酯; ETHYL BUTYRYLACETATE; Ethyl 3-oxohexanoate; Ethyl 3-oxocaproate; Ethyl butyrylacetate; Ethyl butanoylacetate; Ethyl 3-oxohexanoate; Butyrylacetic acid ethyl ester; Ethyl 3-oxohexanoate; Ethyl butyrylacetate

登记号

• CAS号: 3249-68-1
• EC号: 221-835-9
• MDL号: MFCD00009401
• Beilstein号: 507689
• PubChem SID: 162072735; 24901533; 24894422; 24852479
• PubChem CID: 238498
• FEMA编号: 3683
• Flavis Number: 9.542

理论计算性质

• Acid pKa: 9.67197
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.8796189
• LogD (pH = 7.4): 1.8773341
• Log P: 1.6463147
• 摩尔折射率: 41.2845 cm^3
• 极化性: 16.33082 Å^3
• 极化表面积: 43.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: -44°C
• 沸点: 104 °C/22 mmHg(lit.); 104°C/22mm; 94-95°C/12mm
• 闪点: 194 °F; 78°C(172°F); 90 °C; 90°C
• 密度: 0.989 g/mL at 25 °C(lit.); 0.990
• 折射率: 1.4270; n20/D 1.427; n20/D 1.427(lit.)
• 感官: berry; mossy; green

安全信息

• 保存注意事项: Irritant
• RTECS编号: MO8420500
• 欧盟危险性物质标志: X; 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 22; R:36/37/38
• 安全公开号: 36; S:20-25-26-37/39
• TSCA收录: 否
• GHS危险品标识: GHS06
• GHS危险声明: H301-H227
• GHS警示性声明: P210-P280-P301+P310-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; Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

产品相关信息

• 纯度: ≥95.0% (GC); ≥98%; 98%
• 级别: purum
• 线性分子式: CH3CH2CH2COCH2COOC2H5

详细说明

MP Biomedicals - 05201888

MP Biomedicals Rare Chemical collection

Sigma Aldrich - E15809

包装
25 g in glass bottle

Sigma Aldrich - W368318

包装
1 kg in glass bottle
1 sample in glass bottle
100 g in glass bottle
5 kg in poly drum