3-phenylhexan-3-yl-4-nitrobenzoate | 1036760-48-1

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 3-phenylhexan-3-yl-4-nitrobenzoate
• 英文别名: [(3S)-3-phenylhexan-3-yl] 4-nitrobenzoate
• CAS: 1036760-48-1
• 化学式: C₁₉H₂₁NO₄
• 分子量: 327.38
• InChiKey: YMRDMIUMAMJCOK-IBGZPJMESA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.1
• 重原子数：
  24
• 可旋转键数：
  7
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.32
• 拓扑面积：
  72.1
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  3-phenylhexan-3-yl-4-nitrobenzoate 在 甲醇 、 sodium hydroxide 作用下， 反应 2.0h， 生成 (S)-3-phenyl-3-hexanol
  参考文献：
  名称：

  Study of syntheses and specific rotations of (S)-3-phenylhexan-3-ol and its derivatives

  摘要：

  Tertiary alcohols.. 3-phenylhexan-3-ol and 3-methylhexane-3-ol, and their derivatives were synthesized. The reaction conditions of the esterification of the tertiary alcohol with 2-NO(2)PhCO(2)Cl and 4-NO(2)PhCO(2)Cl were optimized. The absolute configuration of the derivative from (S)-3-phenylhexan-3-ol was identified by X-ray study and computational methods. Experimental results confirmed the computational specific rotation predictions by DFT-based and matrix methods. (C) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tetasy.2008.02.030
• 作为产物：
  描述：

  3-phenylhexan-3-yl-4-nitrobenzoate 生成 3-phenylhexan-3-yl-4-nitrobenzoate 、 3-phenylhexan-3-yl-4-nitrobenzoate
  参考文献：
  名称：

  Study of syntheses and specific rotations of (S)-3-phenylhexan-3-ol and its derivatives

  摘要：

  Tertiary alcohols.. 3-phenylhexan-3-ol and 3-methylhexane-3-ol, and their derivatives were synthesized. The reaction conditions of the esterification of the tertiary alcohol with 2-NO(2)PhCO(2)Cl and 4-NO(2)PhCO(2)Cl were optimized. The absolute configuration of the derivative from (S)-3-phenylhexan-3-ol was identified by X-ray study and computational methods. Experimental results confirmed the computational specific rotation predictions by DFT-based and matrix methods. (C) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tetasy.2008.02.030

文献信息

• Study of syntheses and specific rotations of (S)-3-phenylhexan-3-ol and its derivatives
  作者：Tou-Gen Liao、Jie Ren、Hua-Fang Fan、Ming-Jin Xie、Hua-Jie Zhu

  DOI：10.1016/j.tetasy.2008.02.030

  日期：2008.4

  Tertiary alcohols.. 3-phenylhexan-3-ol and 3-methylhexane-3-ol, and their derivatives were synthesized. The reaction conditions of the esterification of the tertiary alcohol with 2-NO(2)PhCO(2)Cl and 4-NO(2)PhCO(2)Cl were optimized. The absolute configuration of the derivative from (S)-3-phenylhexan-3-ol was identified by X-ray study and computational methods. Experimental results confirmed the computational specific rotation predictions by DFT-based and matrix methods. (C) 2008 Elsevier Ltd. All rights reserved.