3-hydroxy-3-methylbutanoic acid

• ChemBase编号: 126126
• 分子式: C5H10O3
• 平均质量: 118.1311
• 单一同位素质量: 118.06299418
• SMILES: O=C(O)CC(O)(C)C
• Canonical SMILES: OC(=O)CC(O)(C)C
• InChI: InChI=1S/C5H10O3/c1-5(2,8)3-4(6)7/h8H,3H2,1-2H3,(H,6,7)
• InChIKey: AXFYFNCPONWUHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-3-methylbutanoic acid
• IUPAC传统名: 3-hydroxyisovaleric acid; β-hydroxyisovalerate
• 别名: 3-羟基-3-甲基丁酸; β-羟基异戊酸; 3-羟基-3-甲基丁酸钙水合物; 3-羟基-3-甲基 丁酸; 3-Hydroxy-3-methylbutyric acid; β-Hydroxyisovaleric acid; β-Hydroxyisovaleric acid; 3-Hydroxyisovaleric acid; Beta-Hydroxy beta-methylbutyric acid; 3-Hydroxy-3-methylbutyric acid calcium salt hydrate; HMB Calcium; Calcium 3-hydroxy-3-methylbutyrate hydrate; beta-Hydroxyisovaleric acid; 3-Hydroxy-3-methylbutyric acid; beta-Hydroxyisovaleric Acid; 3-Hydroxy-3-methylbutanoic Acid; β-Hydroxy-β-methylbutyric Acid; β-Hydroxyisovaleric Acid

登记号

• CAS号: 135236-72-5; 625-08-1
• MDL号: MFCD01318562; MFCD00059081
• Beilstein号: 1743952
• PubChem SID: 24879410; 162220467
• PubChem CID: 69362
• CHEBI ID: 37084
• Chemspider ID: 62571
• 维基百科标题: Beta-Hydroxy_beta-methylbutyric_acid

理论计算性质

• Acid pKa: 4.554639
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.0973144
• LogD (pH = 7.4): -2.870716
• Log P: -0.10642933
• 摩尔折射率: 28.1023 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

• 溶解度: Soluble in water
• 外观: Liquid; Powder
• 熔点: -80 °C(lit.); -80°C
• 沸点: 128°C/7mm; 88 °C at 1 mmHg; 88 °C/1 mmHg(lit.)
• 闪点: 113 °C; 113°C(235°F); 235.4 °F
• 密度: 0.938 g/mL; 0.938 g/mL at 25 °C(lit.); 1.1
• 折射率: 1.4408; n20/D 1.4415(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; 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: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

产品相关信息

• 纯度: ≥95.0% (T); 97+%; 98%
• Empirical Formula (Hill Notation): C5H10O3

详细说明

Sigma Aldrich - 55453

包装
1 g in glass bottle

Toronto Research Chemicals - H943605

β-Hydroxyisovaleric Acid is a metabolite of the essential amino acid Leucine and is synthesized in the human body. Studies suggest that β-Hydroxyisovaleric Acid may have an effect on increasing muscle weight and strength. The presence of elevated β-Hydrox

参考文献

• Nissen, S. et al.: J. Appl. Physiol., 81, 2095 (1996)
• Wilson, G.J. et al.: Nutrit. Metab., 5, 1 (1996)
• Mock, D.M. et al.: Am. J. Clin. Nutrit., 76, 1061 (1996)