2-hydroxyoctanoic acid

• ChemBase编号: 109324
• 分子式: C8H16O3
• 平均质量: 160.21084
• 单一同位素质量: 160.10994437
• SMILES: CCCCCCC(O)C(=O)O
• Canonical SMILES: CCCCCCC(C(=O)O)O
• InChI: InChI=1S/C8H16O3/c1-2-3-4-5-6-7(9)8(10)11/h7,9H,2-6H2,1H3,(H,10,11)
• InChIKey: JKRDADVRIYVCCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxyoctanoic acid
• IUPAC传统名: hydroxyoctanoate
• 别名: 2-羟基辛酸; α-HYDROXYCAPRYLIC ACID; (±)-2-Hydroxycaprylic acid; (±)-2-Hydroxyoctanoic acid; 2-Hydroxycaprylic acid; 2-Hydroxyoctanoic acid

登记号

• CAS号: 617-73-2
• EC号: 210-524-3
• MDL号: MFCD00014410
• Beilstein号: 1760638
• PubChem SID: 24895793; 162094772
• PubChem CID: 94180

理论计算性质

• LogD (pH = 7.4): -1.0415888
• Log P: 1.8289676
• 摩尔折射率: 41.7678 cm^3
• 极化性: 16.627449 Å^3
• 极化表面积: 57.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 4.422499
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.7181065

分子性质

理化性质

• 熔点: 66-70 °C; 66-71°C

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
• 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
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥98.0% (T); 98+%
• 级别: purum
• 线性分子式: CH3(CH2)5CH(OH)COOH

详细说明

MP Biomedicals - 05210625

MP Biomedicals Rare Chemical collection

Sigma Aldrich - H7396

Biochem/physiol Actions
(±)-2-Hydroxyoctanoic acid inhibits purified medium-chain acyl-CoA synthetase from bovine liver mitochondria (Ki, 500 uM) with hexanoic acid as a substrate 1.

Sigma Aldrich - 56060

Biochem/physiol Actions
(±)-2-Hydroxyoctanoic acid inhibits purified medium-chain acyl-CoA synthetase from bovine liver mitochondria (Ki, 500 uM) with hexanoic acid as a substrate 1.