3-hydroxyoctanoic acid

• ChemBase编号: 133637
• 分子式: C8H16O3
• 平均质量: 160.21084
• 单一同位素质量: 160.10994437
• SMILES: CCCCCC(CC(=O)O)O
• Canonical SMILES: CCCCCC(CC(=O)O)O
• InChI: InChI=1S/C8H16O3/c1-2-3-4-5-7(9)6-8(10)11/h7,9H,2-6H2,1H3,(H,10,11)
• InChIKey: NDPLAKGOSZHTPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxyoctanoic acid
• IUPAC传统名: (+/-)-3-hydroxyoctanoic acid
• 别名: 3-Hydroxycaprylic Acid; β-Hydroxyoctanoic Acid; (+/-)-3-Hydroxyoctanoic Acid; 3-Hydroxyoctanoic Acid; DL-β-Hydroxycaprylic acid; (±)-3-Hydroxyoctanoic acid

登记号

• CAS号: 88930-08-9; 14292-27-4
• MDL号: MFCD00133277
• PubChem SID: 24895603; 162227914
• PubChem CID: 26613

理论计算性质

• Acid pKa: 4.838792
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.7228947
• LogD (pH = 7.4): -1.048801
• Log P: 1.4692224
• 摩尔折射率: 41.7911 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

分子性质

理化性质

• 疏水性(logP): 1.478

安全信息

• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• 保存温度: -20°C

产品相关信息

• 纯度: ≥97%; 95%
• 运输包装: dry ice

详细说明

Toronto Research Chemicals - H950805

Used in a novel process for preparing β-hydroxy-fatty acids which are useful as base material for lipids A, LB films, cosmetics, liquid crystals etc.

参考文献

• Hanahan, D., et al.: J. Mol. Biol., 166, 557 (1983)
• Yang, S., et al.: Biotechnol. Bioeng., 43, 1124 (1983)
• Ramsay, J., et al.: Can. J. Microbiol., 41, 262 (1983)
• Rehm, B., et al.: Intl. J. Biol. Macromol., 25, 3 (1983)