2-(13C)methoxy-2-(13C)methyl(1,2,3-13C3)propane

• ChemBase编号: 135383
• 分子式: C5H12O
• 平均质量: 93.11145419
• 单一同位素质量: 93.10558919
• SMILES: [13CH3][13C]([13CH3])([13CH3])O[13CH3]
• Canonical SMILES: [13CH3]O[13C]([13CH3])([13CH3])[13CH3]
• InChI: InChI=1S/C5H12O/c1-5(2,3)6-4/h1-4H3/i1+1,2+1,3+1,4+1,5+1
• InChIKey: BZLVMXJERCGZMT-CVMUNTFWSA-N

名称和登记号

名称

• IUPAC标准名: 2-(^1^3C)methoxy-2-(^1^3C)methyl(1,2,3-^1^3C₃)propane
• IUPAC传统名: 2-(^1^3C)methoxy-2-(^1^3C)methyl(1,2,3-^1^3C₃)propane
• 别名: 甲基叔丁基醚-13C5; tert-Butyl methyl ether-13C5

登记号

• MDL号: MFCD04118137
• PubChem SID: 162229657
• PubChem CID: 71309256

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 1.1785091
• LogD (pH = 7.4): 1.1785091
• Log P: 1.1785091
• 摩尔折射率: 26.8181 cm^3
• 极化性: 10.631582 Å^3
• 极化表面积: 9.23 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 沸点: 55-56 °C(lit.)
• 密度: 0.781 g/mL at 25 °C
• 质量偏移: M+5

产品相关信息

• 同位素纯度: 99 atom % 13C
• Mol. Weight: mol wt 93.07 by atom % calculation
• 线性分子式: (13CH3)313CO13CH3

详细说明

Sigma Aldrich - 600059

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.