bis(13C)methyl sulfate

• ChemBase编号: 134589
• 分子式: C2H6O4S
• 平均质量: 128.11694968
• 单一同位素质量: 128.00538935
• SMILES: [13CH3]OS(=O)(=O)O[13CH3]
• Canonical SMILES: [13CH3]OS(=O)(=O)O[13CH3]
• InChI: InChI=1S/C2H6O4S/c1-5-7(3,4)6-2/h1-2H3/i1+1,2+1
• InChIKey: VAYGXNSJCAHWJZ-ZDOIIHCHSA-N

名称和登记号

名称

• IUPAC标准名: bis(^1^3C)methyl sulfate
• IUPAC传统名: bis(^1^3C)methyl sulfate
• 别名: 硫酸二甲酯-13C2,d6; 甲基硫酸酯-13C2; 硫酸二甲酯-13C2; Dimethyl sulfate-13C2,d6; Methyl-13C2 sulfate; Dimethyl sulfate-13C2

登记号

• CAS号: 286013-18-1; 1216599-58-4
• MDL号: MFCD08702804; MFCD00083945
• PubChem SID: 24872085; 162228865
• PubChem CID: 16213289

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.08563058
• LogD (pH = 7.4): -0.08563058
• Log P: -0.08563058
• 摩尔折射率: 22.7354 cm^3
• 极化性: 10.217228 Å^3
• 极化表面积: 52.6 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: -32 °C(lit.)
• 沸点: 188 °C(lit.)
• 闪点: 181.4 °F; 83 °C
• 密度: 1.355 g/mL at 25 °C; 1.417 g/mL at 25 °C
• 折射率: n20/D 1.3865(lit.)
• 质量偏移: M+2; M+8

安全信息

• 欧盟危险性物质标志: 剧毒(Highly toxic) (T+)
• 联合国危险货物编号: 1595
• 德国WGK号: 2
• 联合国危险货物等级: 6.1
• 联合国危险货物包装类别(PG): 1
• 危险公开号: 45-25-26-34-43-68
• 安全公开号: 53-45
• GHS危险品标识: GHS05; GHS06; GHS08
• GHS警示词: Danger
• GHS危险声明: H301-H314-H317-H330-H341-H350
• GHS警示性声明: P201-P260-P280-P284-P301 + P310-P305 + P351 + P338
• RID/ADR: UN 1595 6.1/PG 1

产品相关信息

• 同位素纯度: 98 atom % D; 99 atom % 13C
• Mol. Weight: mol wt 128.10 by atom % calculation; mol wt 134.01 by atom % calculation
• 线性分子式: (13CD3O)2SO2; (13CH3O)2SO2

详细说明

Sigma Aldrich - 590096

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 - 485500

包装
1 g in ampule
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.