6-hydroxy(2H10)hexanoic acid

• ChemBase编号: 136459
• 分子式: C6H12O3
• 平均质量: 132.15768
• 单一同位素质量: 132.07864424
• SMILES: C(C(=O)O)CCCCO
• Canonical SMILES: OCCCCCC(=O)O
• InChI: InChI=1S/C6H12O3/c7-5-3-1-2-4-6(8)9/h7H,1-5H2,(H,8,9)
• InChIKey: IWHLYPDWHHPVAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-hydroxy(^2H₁₀)hexanoic acid
• IUPAC传统名: 6-hydroxy(^2H₁₀)hexanoic acid
• 别名: 6-Hydroxycaproic acid-2,2,3,3,4,4,5,5,6,6-d10; 6-Hydroxyhexanoic acid-2,2,3,3,4,4,5,5,6,6-d10

登记号

• MDL号: MFCD19704798
• PubChem SID: 162230729
• PubChem CID: 71309827

理论计算性质

• Acid pKa: 4.710102
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.48017836
• LogD (pH = 7.4): -2.2578797
• Log P: 0.3742175
• 摩尔折射率: 33.0023 cm^3
• 极化性: 12.974418 Å^3
• 极化表面积: 57.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 质量偏移: M+10

安全信息

• 欧盟危险性物质标志: 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 22-36/37/38
• 安全公开号: 26
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H302-H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338
• 保存温度: -20°C

产品相关信息

• 纯度: 97% (CP)
• 同位素纯度: 95 atom % D
• Mol. Weight: mol wt 141.72 by atom % calculation
• 线性分子式: HO(CD2)5COOH

详细说明

Sigma Aldrich - 750476

包装
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.