2,4,4-trimethylpentyl 3,5,5-trimethylhexanoate

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 脂肪酰基
• 英文名称: 2,4,4-trimethylpentyl 3,5,5-trimethylhexanoate
• 英文别名: 2,4,4-Trimethyl pentyl 3,5,5-trimethyl hexanoate
• 化学式: C₁₇H₃₄O₂
• 分子量: 270.456
• InChiKey: FINRZAGSLZQHHT-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6
• 重原子数：
  19
• 可旋转键数：
  9
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.94
• 拓扑面积：
  26.3
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为产物：
  描述：

  双(3,5,5-三甲基己酰)过氧化物 在 异十二烷 作用下， 以 乙腈 为溶剂， 70.0 ℃ 、200.0 MPa 条件下， 反应 16.0h， 生成 3,5,5-三甲基己酸 、 2,4,4-trimethylpentyl 3,5,5-trimethylhexanoate
  参考文献：
  名称：

  Buback, Michael; Hinton, Cassandra, Zeitschrift fur Physikalische Chemie, 1997, vol. 199, # 2, p. 229 - 254

  摘要：

  DOI：

文献信息

• The Kinetics and Selectivity of the Decomposition of Diacyl Peroxides Under High Pressure in Hydrocarbon Solution
  作者：Michael Buback、Cassandra Hinton

  DOI：10.1524/zpch.1996.193.part_1_2.061

  日期：1996.1.1

  The decomposition kinetics of bis(3,5,5-trimethylhexanoyl) peroxide (BTMHP), dioctanoyl peroxide and dibenzoyl peroxide have been monitored under high pressure using time-resolved FTIR spectroscopy. Two experimental methods, one discontinuous the other continuous, were used for BTMHP, and their complementary nature allows measurement of the kinetics in an extended range of decomposition half-lives. Using n-heptane as solvent, investigations were carried out at temperatures from 60 up to 160 degrees C, and in the pressure range 1 to 2500 bar. For BTMHP an activation energy of (131.2+/-6.5) kJ mol(-1) was determined at 1500 bar. The value found at the same pressure for dioctanoyl peroxide is identical within experimental error, whilst that of dibenzoyl peroxide is slightly lower. An activation volume of Delta V-sic = (2.9 +/- 0.1) cm(3) mol(-1) was evaluated for the decomposition of BTMHP, and those of the remaining two peroxides found to be similar.The selectivity of the decomposition of BTMHP was considered by means of GC analysis. Using n-heptane and n-pentadecane as solvents, the effect of pressure on product distributions has been gauged from 1 to 2000 bar at 80 degrees C. For the two main decomposition products, 2,4,4-trimethyl pentane (TMP) and 2,2,4,7,9,9-hexamethyl decane (HMD), pressure was found to enhance the formation of in-cage alkane dimer (HMD) relative to out-of-cage alkane (TMD).
• Buback, Michael; Hinton, Cassandra, Zeitschrift fur Physikalische Chemie, 1997, vol. 199, # 2, p. 229 - 254
  作者：Buback, Michael、Hinton, Cassandra

  DOI：——

  日期：——