sodium 2-oxo(4-13C)butanoate hydrate

• ChemBase编号: 134808
• 分子式: C4H7NaO4
• 平均质量: 143.07840484
• 单一同位素质量: 143.02755782
• SMILES: [13CH3]CC(=O)C(=O)[O-].O.[Na+]
• Canonical SMILES: [O-]C(=O)C(=O)C[13CH3].O.[Na+]
• InChI: InChI=1S/C4H6O3.Na.H2O/c1-2-3(5)4(6)7;;/h2H2,1H3,(H,6,7);;1H2/q;+1;/p-1/i1+1
• InChIKey: PVLJVKQSCAHPPR-GOCMCNPZSA-M

名称和登记号

名称

• IUPAC标准名: sodium 2-oxo(4-^1^3C)butanoate hydrate
• IUPAC传统名: sodium 2-oxo(4-^1^3C)butanoate hydrate
• 别名: α-酮丁酸钠-4-13C,4-d1; 2-酮丁酸-4-13C,4-d1 钠盐 水合物; α-酮丁酸钠-4-13C,4,4-d2; 2-酮丁酸-4-13C,4,4-d2 钠盐 水合物; Sodium α-ketobutyrate-4-13C,3,3-d2; 2-Ketobutyric acid-4-13C,3,3-d2 sodium salt hydrate; Sodium α-ketobutyrate-4-13C,3,3,4,4,4-d5; 2-Ketobutyric acid-4-13C,3,3,4,4,4-d5 sodium salt hydrate; Sodium α-ketobutyrate-4-13C; 2-Ketobutyric acid-4-13C sodium salt hydrate; Sodium α-ketobutyrate-4-13C,4-d; 2-Ketobutyric acid-4-13C,4-d sodium salt hydrate; Sodium α-ketobutyrate-4-13C,4,4-d2; 2-Ketobutyric acid-4-13C,4,4-d2 sodium salt hydrate

登记号

• MDL号: MFCD04118128; MFCD07784345; MFCD06411297; MFCD06200691; MFCD05664358
• PubChem SID: 162229084; 24881070; 24882890; 24880627; 24882647
• PubChem CID: 23697316

理论计算性质

• Acid pKa: 3.1869864
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.5231314
• LogD (pH = 7.4): -2.6813002
• Log P: 0.7664098
• 摩尔折射率: 33.4537 cm^3
• 极化性: 8.698996 Å^3
• 极化表面积: 57.2 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: 210 °C (dec.)(lit.)
• 质量偏移: M+1; M+2; M+3; M+6

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; 26-36; 26-36/37
• 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
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

产品相关信息

• 纯度: 97% (CP); 98% (CP)
• 同位素纯度: 50-70 atom % D (13CD3); 97 atom % D; 97 atom % D (CD2); 98 atom % D; 99 atom % 13C
• 其他组分: 5-10% CD2H
• Mol. Weight: mol wt 126.07 by atom % calculation; mol wt 127.07 by atom % calculation; mol wt 130.09 by atom % calculation; mol wt 143.08 by atom % calculation
• 线性分子式: 13CD2HCH2COCO2Na · xH2O; 13CD3CD2COCO2Na · xH2O; 13CDH2CH2COCO2Na · xH2O; 13CH3CD2COCO2Na · xH2O; 13CH3CH2COCO2Na · xH2O

详细说明

Sigma Aldrich - 634727

包装
500 mg in glass bottle
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.

Sigma Aldrich - 607533

包装
100 mg in glass bottle
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.

Sigma Aldrich - 637831

包装
1 g in glass bottle
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.

Sigma Aldrich - 589276

包装
100 mg in glass bottle
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.

Sigma Aldrich - 571342

包装
250 mg in glass bottle
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.