3-hydroxybutanoic acid

• ChemBase编号: 119934
• 分子式: C4H8O3
• 平均质量: 104.10452
• 单一同位素质量: 104.04734412
• SMILES: C(=O)(CC(O)C)O
• Canonical SMILES: CC(CC(=O)O)O
• InChI: InChI=1S/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7)
• InChIKey: WHBMMWSBFZVSSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxybutanoic acid
• IUPAC传统名: 3 hydroxybutyrate
• 别名: 3-羟基丁酸, tech.; (±)-3-羟基丁酸; DL-β-羟基丁酸; 3-羟基丁酸; 3-hydroxybutanoic acid; 3-Hydroxybutyric acid, tech.; Beta-Hydroxybutyric acid; (±)-3-Hydroxybutanoic acid; DL-β-Hydroxybutyric acid; 3-Hydroxybutyric acid

登记号

• CAS号: 300-85-6
• EC号: 206-099-9
• MDL号: MFCD00004546
• Beilstein号: 773861
• 默克索引号: 144816
• PubChem SID: 24850187; 162103200
• PubChem CID: 441
• CHEBI ID: 20067
• CHEMBL: 1162496
• Chemspider ID: 428
• IUPHAR配体索引: 1593
• 医学主题词(MeSH): beta-Hydroxybutyrate
• 维基百科标题: Beta-Hydroxybutyric_acid

理论计算性质

• 极化性: 9.344846 Å^3
• 极化表面积: 57.53 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 4.4062915
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.5127869
• LogD (pH = 7.4): -3.2701502
• Log P: -0.38700598
• 摩尔折射率: 23.4641 cm^3

分子性质

理化性质

• 溶解度: Soluble in water, alcohol, ether
• 外观: Liquid
• 熔点: 36-39°C
• 沸点: 118-120 °C/2 mmHg(lit.); 130°C/12mm
• 闪点: >112°C(234°F); 112 °C; 233.6 °F
• 密度: 1.126 g/mL at 25 °C(lit.); 1.13
• 折射率: 1.4445; n20/D 1.443(lit.)

安全信息

• 保存注意事项: Hygroscopic
• 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
• 安全公开号: 26-36; 26-37
• TSCA收录: 是
• 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; P261-P305+P351+P338-P302+P352-P321-P405-P501A; P280G-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: 95%; 98%
• 线性分子式: CH3CH(OH)CH2COOH

详细说明

Sigma Aldrich - 166898

包装
1, 5 g in glass bottle
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. 166898.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.