ethyl 2-oxopropanoate

• ChemBase编号: 91821
• 分子式: C5H8O3
• 平均质量: 116.11522
• 单一同位素质量: 116.04734412
• SMILES: O(CC)C(=O)C(=O)C
• Canonical SMILES: CCOC(=O)C(=O)C
• InChI: InChI=1S/C5H8O3/c1-3-8-5(7)4(2)6/h3H2,1-2H3
• InChIKey: XXRCUYVCPSWGCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-oxopropanoate
• IUPAC传统名: ethyl 2-oxopropanoate
• 别名: 丙酮酸乙酯; Ethyl pyruvate; Ethyl 2-oxopropanoate; Ethyl pyruvate; ETHYL PYRUVATE; 2-Oxopropanoic Acid Ethyl Ester; 2-Oxopropionic Acid Ethyl Ester; Ethyl 2-Oxopropanoate; Ethyl 2-Oxopropionate; Ethyl Methylglyoxylate; NSC 48386; PYRUVIC ACID ETHYL ESTER; Pyruvic acid ethyl ester

登记号

• CAS号: 617-35-6
• EC号: 210-511-2
• MDL号: MFCD00009123
• Beilstein号: 1071466
• 默克索引号: 148021
• PubChem SID: 24849825; 24894582; 24901103; 24901104; 162078519
• PubChem CID: 12041
• FEMA编号: 2457
• 欧洲委员会编号: 430; 430c
• Flavis Number: 9.442

理论计算性质

• Acid pKa: 16.90274
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.80190927
• LogD (pH = 7.4): 0.80190927
• Log P: 0.80190927
• 摩尔折射率: 27.5074 cm^3
• 极化性: 10.856309 Å^3
• 极化表面积: 43.37 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: -50°C; -58°C
• 沸点: 143-145°C; 144 °C(lit.); 148-150°C
• 闪点: 114.8 °F; 45.5°C; 45°C(113°F); 46 °C; 46°C
• 密度: 1.04 g/ml; 1.045; 1.045 g/mL at 25 °C(lit.); 1.050
• 折射率: 1.4050; n20/D 1.404(lit.); n20/D 1.405
• 感官: caramel; sweet; vegetable; green; vegetable; balsamic

安全信息

• 保存条件: 2-8°C
• 保存注意事项: Flammable/Irritant/Keep Cold
• 欧盟危险性物质标志: 易燃性(Flammable) (F)
• 联合国危险货物编号: 1993; 3272; UN3272
• 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): 3; III
• 澳大利亚Hazchem: 3Y
• 危险公开号: 10; R:10
• 安全公开号: 16; S:9-16
• 欧盟危险货物分类: F1
• 欧盟危险识别号(EUHIN): 3B
• 美国ERG指导号: 128
• TSCA收录: 是
• GHS危险品标识: GHS02
• GHS警示词: Warning
• GHS危险声明: H226
• GHS警示性声明: P210-P241-P280-P303+P361+P353-P403+P235-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 3272 3/PG 3
• 保存温度: 2-8°C
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002; FDA 21 CFR (172.515)

药理学性质

• 过敏源: no known allergens

产品相关信息

• 纯度: ≥95%; ≥97%; ≥97.0% (GC); 98%
• 级别: Halal; Kosher; natural; NI; purum
• 线性分子式: CH3COCOOC2H5

详细说明

MP Biomedicals - 02156473

Purity: 98%
Clear light yellow liquid.
1 ml = approx. 1.04 g.

MP Biomedicals - 05212164

MP Biomedicals Rare Chemical collection

Sigma Aldrich - E47808

包装
25, 100 g in glass bottle

Sigma Aldrich - W245704

包装
1 kg in glass bottle
1 sample in glass bottle
10, 25 kg in comp drum
250 g in glass bottle

Sigma Aldrich - W245712

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

Toronto Research Chemicals - P998915

Ethyl pyruvate (EP) has demonstrated neuroprotective effects against acute brain injury through its anti-inflammatory action.

参考文献

• Feeney, D., et al.: Brain Res., 211, 67 (1981)
• Scaffidi, P., et al.: Nature, 418, 191 (1981)
• Kim, J., et al.: J. Neurosci. Res., 86, 1125 (1981)