dimethyl [2-(2H11)cyclohexyl-2-oxoethyl]phosphonate

• ChemBase编号: 134935
• 分子式: C10H19O4P
• 平均质量: 234.229221
• 单一同位素质量: 234.10209572
• SMILES: C1CCC(CC1)C(=O)CP(=O)(OC)OC
• Canonical SMILES: COP(=O)(CC(=O)C1CCCCC1)OC
• InChI: InChI=1S/C10H19O4P/c1-13-15(12,14-2)8-10(11)9-6-4-3-5-7-9/h9H,3-8H2,1-2H3
• InChIKey: FTZNMXSYERMMBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl [2-(^2H₁₁)cyclohexyl-2-oxoethyl]phosphonate
• IUPAC传统名: dimethyl 2-(^2H₁₁)cyclohexyl-2-oxoethylphosphonate
• 别名: [2-氧代-2-(环己基-d11)乙基]磷酸二甲酯; Dimethyl [2-oxo-2-(cyclohexyl-d11)ethyl]phosphonate

登记号

• MDL号: MFCD04118300
• PubChem SID: 162229210
• PubChem CID: 71308990

理论计算性质

• Acid pKa: 14.981476
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.8917323
• LogD (pH = 7.4): 1.8917323
• Log P: 1.8917323
• 摩尔折射率: 57.3519 cm^3
• 极化性: 23.232086 Å^3
• 极化表面积: 52.6 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+11

产品相关信息

• 同位素纯度: 98 atom % D
• Mol. Weight: mol wt 245.08 by atom % calculation
• Empirical Formula (Hill Notation): C10D11H8O4P

详细说明

Sigma Aldrich - 617229

包装
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