3-phenyl-2,2-dimethylheptan-3-ol | 66534-77-8

• 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-phenyl-2,2-dimethylheptan-3-ol
• 英文别名: 2,2-dimethyl-3-phenyl-3-heptanol；t-Butylphenyl-n-butylcarbinol；2,2-Dimethyl-3-phenylheptan-3-ol
• CAS: 66534-77-8
• 化学式: C₁₅H₂₄O
• 分子量: 220.355
• InChiKey: MJKRCKVGGGJHFG-UHFFFAOYSA-N

物化性质

• 沸点：
  255.1±8.0 °C(Predicted)
• 密度：
  0.932±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  4.4
• 重原子数：
  16
• 可旋转键数：
  5
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.6
• 拓扑面积：
  20.2
• 氢给体数：
  1
• 氢受体数：
  1

反应信息

• 作为产物：
  描述：

  5-氯戊醛 在 叔丁基锂 、 pyridinium chlorochromate 、 sodium iodide 作用下， 以 四氢呋喃 、 丙酮 为溶剂， 生成 3-phenyl-2,2-dimethylheptan-3-ol
  参考文献：
  名称：

  Metal-halogen exchange-initiated cyclization of iodo carbonyl compounds

  摘要：

  DOI：

  10.1016/s0040-4039(01)80833-9

文献信息

• Reversible Grignard and organolithium reactions
  作者：Robert A. Benkeser、Michael P. Siklosi、Edward C. Mozdzen

  DOI：10.1021/ja00475a026

  日期：1978.3
• Barriers to internal rotation in neopentylbenzenes substituted on the benzyl group. A13C NMR band shape study
  作者：Sven Andersson、Torbjörn Drakenberg

  DOI：10.1002/omr.1270211206

  日期：1983.12

  AbstractTwo series of neopentylbenzenes with one or two substituents on the benzyl group have been synthesized. In one series the substituents were H, F, Cl, Br, I, OCH3, OCOCH3, OSi(CH3)3 CH3 and CH2CH3, and in the other OH and R [R  H, CH3, CH2CH3, (CH2)3CH3, CH(CH3)2 and C(CH3)3]. Barriers to internal CC and CC rotation have been estimated by 13C NMR band shape methods. Estimated barriers were found to increase as the size of the substituent increases. The results are discussed in terms of possible initial and transition states, based on summations of results from molecular mechanics (MM) calculations, using the Allinger MMP1 program. Barriers estimated experimentally are compared with results from other systems found in the literature.
• COOKE, M. P.;HOUPIS, I. N., TETRAHEDRON LETT., 1985, 26, N 41, 4987-4990
  作者：COOKE, M. P.、HOUPIS, I. N.

  DOI：——

  日期：——
• BENKESER R. A.; SIKLOSI M. P.; MOZDZEN E. C., J. AMER. CHEM. SOC., 1978, 100 17 2134-2139
  作者：BENKESER R. A.、 SIKLOSI M. P.、 MOZDZEN E. C.

  DOI：——

  日期：——
• Metal-halogen exchange-initiated cyclization of iodo carbonyl compounds
  作者：Manning P. Cooke、Ioannis N. Houpis

  DOI：10.1016/s0040-4039(01)80833-9

  日期：1985.1