sodium (2-13C)acetate

• ChemBase编号: 134774
• 分子式: C2H3NaO2
• 平均质量: 83.02644484
• 单一同位素质量: 83.00642846
• SMILES: [13CH3]C(=O)[O-].[Na+]
• Canonical SMILES: [O-]C(=O)[13CH3].[Na+]
• InChI: InChI=1S/C2H4O2.Na/c1-2(3)4;/h1H3,(H,3,4);/q;+1/p-1/i1+1
• InChIKey: VMHLLURERBWHNL-YTBWXGASSA-M

名称和登记号

名称

• IUPAC标准名: sodium (2-^1^3C)acetate
• IUPAC传统名: sodium (2-^1^3C)acetate
• 别名: 乙酸-2-13C 钠盐; 乙酸钠-2-13C; 乙酸-2-13C,2,2,2-d3 钠盐; 乙酸钠-2-13C,d3; 乙酸钠-2-(13C); Acetic-2-13C acid sodium salt; Sodium acetate-2-13C; Acetic acid-2-13C,2,2,2-d3 sodium salt; Sodium acetate-2-13C,d3; Sodium acetate-2-(13C)

登记号

• CAS号: 85355-10-8; 13291-89-9
• MDL号: MFCD00037668; MFCD00064539
• Beilstein号: 4211334
• PubChem SID: 24856877; 162229050; 24858012; 24886018
• PubChem CID: 23681130

理论计算性质

• 可自由旋转的化学键: 0
• 里宾斯基五规则: true
• Acid pKa: 4.54344
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -1.2242727
• LogD (pH = 7.4): -2.9968748
• Log P: -0.22334571
• 摩尔折射率: 23.4808 cm^3
• 极化性: 4.912116 Å^3
• 极化表面积: 40.13 Å^2

分子性质

理化性质

• 熔点: >300 °C (dec.)(lit.)
• 质量偏移: M+1; M+4

安全信息

• 德国WGK号: 1; 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 级别: purum
• 同位素纯度: 50-60 atom % D; 99 atom % 13C; 99 atom % D
• 适用性: S & P tested
• Mol. Weight: mol wt 83.02 by atom % calculation; mol wt 84.53 by atom % calculation; mol wt 86.01 by atom % calculation
• 线性分子式: 13CD3CO2Na; 13CH3CO2Na; 13CH3COONa

详细说明

Sigma Aldrich - 299081

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 - 660310

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.

Sigma Aldrich - 593125

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.

Sigma Aldrich - 279315

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.