2-hydroxy-3-methylbutanoic acid

• ChemBase编号: 140125
• 分子式: C5H10O3
• 平均质量: 118.1311
• 单一同位素质量: 118.06299418
• SMILES: CC(C)C(C(=O)O)O
• Canonical SMILES: OC(C(=O)O)C(C)C
• InChI: InChI=1S/C5H10O3/c1-3(2)4(6)5(7)8/h3-4,6H,1-2H3,(H,7,8)
• InChIKey: NGEWQZIDQIYUNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-3-methylbutanoic acid
• IUPAC传统名: 2-oxyisovaleric acid
• 别名: 2-羟基异戊酸; 2-羟基-3-甲基丁酸; (±)-2-羟基-3-甲基丁酸; (±)-α-羟基异戊酸; 2-Hydroxyisovaleric acid; 2-Hydroxy-3-methylbutyric acid; (±)-2-Hydroxy-3-methylbutyric acid; (±)-α-Hydroxyisovaleric acid; (±)-2-Hydroxyisopentanoic Acid; (±)-2-Hydroxyisovaleric Acid; (±)-α-Hydroxyisovaleric Acid; 2-Hydroxy-3-methylbutanoic Acid; 2-Oxyisovaleric Acid; 3-Methyl-2-hydroxybutyric Acid; DL-2-Hydroxy-3-methylbutanoic Acid; DL-2-Hydroxyisovaleric Acid; DL-α-Hydroxyisovaleric Acid; NSC 227884; α-Hydroxyisovaleric Acid; 2-Hydroxy-3-methylbutyric Acid

登记号

• CAS号: 4026-18-0
• EC号: 223-697-5
• MDL号: MFCD00004242
• Beilstein号: 1721138
• PubChem SID: 162234369; 24879405; 24853147
• PubChem CID: 99823

理论计算性质

• Acid pKa: 4.138362
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.9615187
• LogD (pH = 7.4): -2.6587677
• Log P: 0.41566572
• 摩尔折射率: 27.8354 cm^3
• 极化性: 11.1556 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

分子性质

理化性质

• 熔点: 82-84 °C; 82-84°C; 86-87 °C(lit.)

安全信息

• 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; 26-37-60
• TSCA收录: 否
• 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
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

产品相关信息

• 纯度: ≥99.0% (T); 98%; 99%
• 线性分子式: (CH3)2CHCH(OH)CO2H; (CH3)2CHCH(OH)COOH

详细说明

Sigma Aldrich - 219835

包装
1 g in glass bottle

Sigma Aldrich - 55450

包装
25 g in glass bottle

Toronto Research Chemicals - H946510

2-Hydroxy-3-methylbutyric Acid is a α-hydroxylated butyric acid derivative used as a marker in chemical diagnosis of organic aciduria and other inborn errors. 2-Hydroxy-3-methylbutyric Acid is also used as a metabolomic biomarkers in preeclampsia.

参考文献

• Nakagawa, K. et al.: J. Chrom. B Anal. Technol. Biomed. Life Sci., 878, 942 (2010)
• Kenny, L.C. et al.: Reprod. Sci., 15, 591 (2010)
• Garcia, A. et al.: Clin. Chem., 44, 1905 (2010)