2-oxobutanoic acid

• ChemBase编号: 4121
• 分子式: C4H6O3
• 平均质量: 102.08864
• 单一同位素质量: 102.03169405
• SMILES: CCC(=O)C(=O)O
• Canonical SMILES: CCC(=O)C(=O)O
• InChI: InChI=1S/C4H6O3/c1-2-3(5)4(6)7/h2H2,1H3,(H,6,7)
• InChIKey: TYEYBOSBBBHJIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-oxobutanoic acid
• IUPAC传统名: 2-oxobutanoic acid
• 别名: α-氧代丁酸; 丙酰甲酸; 2-酮丁酸; 2-酮丁酸; 2-氧代丁酸; Alpha-Ketobutyric acid; α-KETOBUTYRIC ACID SODIUM SALT; α-Ketobutyric acid; 2-Ketobutyric acid; 2-Oxobutyric acid; 2-Ketobutyric acid; 2-Oxobutanoic acid; 2-Ketobutyric acid; Propionylformic acid; α-KETOBUTYRIC ACID; 2-Oxobutanoic Acid; 2-Oxobutyric Acid; 2-Ketobutanoic Acid; 2-Oxo-n-butyric Acid; 3-Methylpyruvic Acid; NSC 60533; α-Oxo-n-butyric Acid; α-Oxobutanoic Acid; α-Oxobutyric Acid; α-keto-n-Butyric Acid; α-Ketobutyric Acid

登记号

• CAS号: 600-18-0
• EC号: 209-986-9
• MDL号: MFCD00004164
• Beilstein号: 1700514
• PubChem SID: 24896237; 24886884; 24901860; 46504977; 160967553
• PubChem CID: 58
• CHEBI ID: 30831
• CHEMBL: 171246
• Chemspider ID: 57
• DrugBank ID: DB04553
• FEMA编号: 3723
• KEGG ID: C00109
• 医学主题词(MeSH): Alpha-ketobutyric+acid
• 维基百科标题: Alpha-Ketobutyric_acid
• Flavis Number: 8.066

理论计算性质

JChem

• Acid pKa: 3.1869864
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.5231314
• LogD (pH = 7.4): -2.6813002
• Log P: 0.7664098
• 摩尔折射率: 22.6166 cm^3
• 极化性: 8.816896 Å^3
• 极化表面积: 54.37 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 0.07
• LOG S: -0.11
• 溶解度: 7.92e+01 g/l

分子性质

理化性质

• 溶解度: DMSO; H2O: soluble0.1 g/mL, clear; Methanol; Water
• 外观: White Low melting Solid
• 熔点: 30-33 °C; 30-34 °C(lit.)
• 沸点: 84 °C/20 mmHg(lit.)
• 闪点: 179.6 °F; 82 °C
• 感官: caramel; creamy

安全信息

• 保存条件: 0°C, Desiccate; Hygroscopic, -20°C Freezer, Under Inert Atmosphere
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 36/37/38; R:36/37/38
• 安全公开号: 26-36/37/39; S:20-25-26-37/39
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338
• 个人保护装置: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• 保存温度: 2-8°C

产品相关信息

• 纯度: ~99%; ≥97%; ≥97.0% (T); 95+%; 97%
• 级别: Kosher; NI; purum
• 线性分子式: CH3CH2COCOOH

详细说明

MP Biomedicals - 02100124

Free Acid
Crystalline
Purity: ~99%

MP Biomedicals - 05220548

MP Biomedicals Rare Chemical collection

DrugBank - DB04553

Drug information: experimental

Sigma Aldrich - W372307

包装
1 kg in poly bottle
1 sample in glass bottle
100, 250 g in poly bottle

Sigma Aldrich - K401

包装
5, 10, 25 g in glass bottle

Toronto Research Chemicals - K175300

A substrate for the determination of lactate dehydrogenase isoenzymes.

参考文献

• Hegeman, G., et al.: J. Bacteriol., 91, 1155 (1966)
• Dobritzsch, D., et al.: J. Biol. Chem., 273, 20196 (1966)
• Chang, A., et al.: Biochem. J., 339, 255 (1966)