2-ethylhexyl methoxycrylene | 947753-66-4

• 物质功能分类: 催化剂及助剂 - 聚合物
• 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: 2-ethylhexyl methoxycrylene
• 英文别名: alkoxy crylene；solastay S1；RX 14180；EHSCR；Ethylhexyl methoxycrylene；2-ethylhexyl 2-cyano-3-(4-methoxyphenyl)-3-phenylprop-2-enoate
• CAS: 947753-66-4
• 化学式: C₂₅H₂₉NO₃
• 分子量: 391.51
• InChiKey: WAJCJDLRJVDSSD-UHFFFAOYSA-N

物化性质

• 沸点：
  391.85℃[at 101 325 Pa]
• 密度：
  1.08[at 20℃]
• LogP：
  6.32 at 20℃

计算性质

• 辛醇/水分配系数(LogP)：
  7.1
• 重原子数：
  29
• 可旋转键数：
  11
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.36
• 拓扑面积：
  59.3
• 氢给体数：
  0
• 氢受体数：
  4

ADMET

代谢

乙基己基甲氧基环己烯据报道在皮肤上的吸收很少或几乎没有。因此，该化合物的系统性存在预计会极小。

Ethylhexyl methoxycrylene is reported as having little to no absorption through the skin. The systemic presence of the compound is consequently expected to be minimal.

来源:DrugBank

毒理性

• 毒性总结

乙基己基甲氧基环己烯被报告为几乎不通过皮肤吸收。因此，预计该化合物的系统性存在最小。此外，没有报告任何显著程度的眼部刺激、光毒性、皮肤刺激或过敏性接触致敏。

Ethylhexyl methoxycrylene is reported as having little to no absorption through the skin. The systemic presence of the compound is consequently expected to be minimal. Additionally, no ocular irritation, phototoxicity, dermal irritation, or allergic contact sensitization has been reported to any significant degree.

来源:DrugBank

毒理性

• 蛋白质结合

乙基己基甲氧基环己烯被报告为几乎不通过皮肤吸收。因此，预计该化合物的系统性存在将是最小的。

Ethylhexyl methoxycrylene is reported as having little to no absorption through the skin. The systemic presence of the compound is consequently expected to be minimal.

来源:DrugBank

吸收、分配和排泄

• 吸收

乙基己基甲氧基环己烯据报道在皮肤上的吸收很少或几乎没有。然而，目前的研究表明，最常用的防晒霜成分很可能至少在一定程度上被皮肤吸收 - 尽管对更深组织和大循环的渗透仍然有限。尽管全世界广泛使用防晒产品，但关于其使用相关的不良反应的报告却很少。

Ethylhexyl methoxycrylene is reported as having little to no absorption through the skin. At this time, however, studies demonstrate that the components of most commonly used sunscreens are likely absorbed into the skin at least to some extent - although penetration to deeper tissues and the cutaneous circulation remains limited. Despite the extensive use of sunscreen products around the world, there have been few reports of adverse effects related to their use.

来源:DrugBank

吸收、分配和排泄

• 消除途径

乙基己基甲氧基环己烯被报告为几乎不通过皮肤吸收。因此，预计该化合物的系统性存在将是微小的。

Ethylhexyl methoxycrylene is reported as having little to no absorption through the skin. The systemic presence of the compound is consequently expected to be minimal.

来源:DrugBank

吸收、分配和排泄

• 分布容积

乙基己基甲氧基环己烯据报道在皮肤上的吸收很少或几乎没有。因此，该化合物的系统性存在预计会极小。

Ethylhexyl methoxycrylene is reported as having little to no absorption through the skin. The systemic presence of the compound is consequently expected to be minimal.

来源:DrugBank

吸收、分配和排泄

• 清除

乙基己基甲氧基环己烯据报道在皮肤上的吸收很少或几乎没有。因此，该化合物的系统性存在预计会极小。

Ethylhexyl methoxycrylene is reported as having little to no absorption through the skin. The systemic presence of the compound is consequently expected to be minimal.

来源:DrugBank

反应信息

• 作为产物：
  描述：

  4-甲氧基二苯甲酮 、 氰乙酸异辛酯 在 ammonium acetate 、 溶剂黄146 作用下， 以 正庚烷 为溶剂， 反应 22.0h， 以73%的产率得到2-ethylhexyl methoxycrylene
  参考文献：
  名称：

  Photoexcited Singlet and Triplet States of a UV Absorber Ethylhexyl Methoxycrylene

  摘要：

  AbstractThe excited states of UV absorber, ethylhexyl methoxycrylene (EHMCR) have been studied through measurements of UV absorption, fluorescence, phosphorescence and electron paramagnetic resonance (EPR) spectra in ethanol. The energy levels of the lowest excited singlet (S1) and triplet (T1) states of EHMCR were determined. The energy levels of the S1 and T1 states of EHMCR are much lower than those of photolabile 4‐tert‐butyl‐4′‐methoxydibenzoylmethane. The energy levels of the S1 and T1 states of EHMCR are lower than those of octyl methoxycinnamate. The weak phosphorescence and EPR Bmin signals were observed and the lifetime was estimated to be 93 ms. These facts suggest that the significant proportion of the S1 molecules undergoes intersystem crossing to the T1 state, and the deactivation process from the T1 state is predominantly radiationless. The photostability of EHMCR arises from the 3ππ* character in the T1 state. The zero‐field splitting (ZFS) parameter in the T1 state is D** = 0.113 cm−1.

  DOI：

  10.1111/php.12017