3,5-二甲基-3-庚醇 | 19549-74-7

• 分子结构分类: 有机化合物 - 有机氧化合物
• 中文名称: 3,5-二甲基-3-庚醇
• 中文别名: 3,5-二甲基-3-庚醇,ERYTHRO+THREO
• 英文名称: 3,5-dimethyl-3-heptanol
• 英文别名: 3,5-dimethyl-heptan-3-ol；Inaktive Form,(+/-)-3.5-Dimethyl-heptanol-(3)；3,5-dimethylheptan-3-ol
• CAS: 19549-74-7
• 化学式: C₉H₂₀O
• 分子量: 144.257
• InChiKey: NOSOEGQGQOMHBF-UHFFFAOYSA-N

物化性质

• 熔点：
  6.15°C (estimate)
• 沸点：
  192.9°C (estimate)
• 密度：
  0.8200

计算性质

• 辛醇/水分配系数(LogP)：
  2.9
• 重原子数：
  10
• 可旋转键数：
  4
• 环数：
  0.0
• sp3杂化的碳原子比例：
  1.0
• 拓扑面积：
  20.2
• 氢给体数：
  1
• 氢受体数：
  1

安全信息

• 危险类别码：
  R36/37/38
• 海关编码：
  2905199090
• 安全说明：
  S26,S36/37/39

反应信息

• 作为反应物：
  描述：

  3,5-二甲基-3-庚醇 、 苯酚-1-13C 在 三氟化硼 作用下， 以122.1 mg的产率得到
  参考文献：
  名称：

  Role of dissolved humic acids in the biodegradation of a single isomer of nonylphenol by Sphingomonas sp.

  摘要：

  This study shows the important role of humic acids in the degradation of (14) C and C-13 labeled isomer of NP by Sphingomonas sp. strain TTNP3 and the detoxification of the resulting metabolites. Due to the association of NP with humic acids, its solubility in the medium was enhanced and the extent of mineralization of nonylphenol increased from 20% to above 35%. This was accompanied by the formation of significant amounts of NP residues bound to the humic acids, which also occurred via abiotic reactions of the major NP metabolite hydroquinone with the humic acids. Gel permeation chromatography showed a non-homogenous distribution of NP residues with humic acids molecules, with preference towards molecules with high-molecular-weight. Solid state C-13 nuclear magnetic resonance spectroscopy indicated that the nonextractable residues resulted exclusively from the metabolites. The chemical shifts of the labeled carbon indicated the possible covalent binding of hydroquinone to the humic acids via ester and possibly ether bonds, and the incorporation of degradation products of hydroquinone into the humic acids. This study provided evidences for the mediatory role of humic acids in the fate of NP as a sink for bacterial degradation intermediates of this compound. (c) 2007 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.chemosphere.2007.01.080
• 作为产物：
  描述：

  2-methylbutylmagnesium bromide 、 丁酮 在 乙醚 作用下， 生成 3,5-二甲基-3-庚醇
  参考文献：
  名称：

  LXIV.—通过卤化戊基镁合成

  摘要：

  DOI：

  10.1039/jr9300000468

文献信息

• Synthesis of tertiary¹⁴C-labelled nonylphenol isomers
  作者：Ralph Vinken、Burkhard Schmidt、Andreas Schäffer

  DOI：10.1002/jlcr.641

  日期：2002.12

  The ring-14C-labelled p-nonylphenol (NP) isomers 4(3′,5′-dimethyl-3′-heptyl)-phenol (p353NP), 4(3′,6′-dimethyl-3′-heptyl)-phenol (p363NP) and 4(2′,6′-dimethyl-2′-heptyl)-phenol (p262NP) were synthesized for application in metabolism and sorption studies. Friedel–Crafts alkylation of 14C-labelled phenol and the corresponding tertiary nonylalcohol with BF3 as catalyst was used. After clean-up of p262NP and p363NP by preparative thin-layer chromatography radiochemical yields amounted to 62.8 and 64.6%, specific radioactivities were 332 and 88.2 MBq/mmol, and radiochemical purities 97.6 and 99.0%. For both isomers, a large-scale synthesis with non-labelled phenol was additionally developed, which led to pure products (96 and 99%, respectively) without further purification steps. In the case of p353NP, which was formed as a diastereomeric mixture, the crude synthetic product had a radiochemical purity of 96.9% (radiochemical yield: 76.0%; specific activity: 298 MBq/mmol); thus, purification was not necessary. All products were characterized by means of gas chromatography-mass spectroscopy, 1H- and 13C-NMR, as well as IR. Copyright © 2002 John Wiley & Sons, Ltd.

  三种带有14C标记的对壬基酚(NP)异构体被合成，用于代谢和吸附研究： - 4(3',5'-二甲基-3'-庚基)-酚(p353NP) - 4(3',6'-二甲基-3'-庚基)-酚(p363NP) - 4(2',6'-二甲基-2'-庚基)-酚(p262NP) 合成方法是使用BF3作为催化剂，对14C标记的酚和相应的叔壬醇进行傅-克烷基化反应。 通过制备薄层色谱纯化后: - p262NP放射化学产率为62.8%,比活度332 MBq/mmol,放射化学纯度97.6% - p363NP放射化学产率为64.6%,比活度88.2 MBq/mmol,放射化学纯度99.0% 另外还开发了这两种异构体使用非标记酚的大规模合成方法,无需进一步纯化即可得到纯度分别为96%和99%的产品。 p353NP作为非对映异构体混合物生成,粗产品的放射化学纯度为96.9%(放射化学产率76.0%,比活度298 MBq/mmol),因此无需纯化。 所有产物均通过气相色谱-质谱、1H-NMR、13C-NMR和IR进行表征。
• Estrogen equivalent concentration of 13 branched para-nonylphenols in three technical mixtures by isomer-specific determination using their synthetic standards in SIM mode with GC–MS and two new diasteromeric isomers
  作者：Takao Katase、Keiji Okuda、Yun-Seok Kim、Heesoo Eun、Hideshige Takada、Taketo Uchiyama、Hiroaki Saito、Mitsuko Makino、Yasuo Fujimoto

  DOI：10.1016/j.chemosphere.2007.09.049

  日期：2008.2

  9+/-0.3% to 3.0+/-0.2%. Additionally, structures of four new isomers of more than 1% portion present in a technical mixture were elucidated as two pairs of diastereomeric isomers: two types of 4-(3,4-dimethylheptan-4-yl)phenol (344NP) and those of 4-(3,4-dimethylheptan-3-yl)phenol (343NP). By estrogenic assay of 13 isomers with yeast estrogen screen system, the activity of 3E22NP was the highest, while

  通过SIM的结构特异性离子m / z 135、149或163的合成标准品，使用GC-MS，通过合成标准物，在三种技术混合物中选择了13种支链对壬基酚（对-NP）异构体。在13种异构体中，有4种异构体，分别是4-（2,4-二甲基庚基-4-基）苯酚，4-（4-甲基辛基-4-基）苯酚，4-（3-乙基-2-甲基己-2-基）首先将用于测定的）苯酚（3E22NP）和4-（2,3-二甲基庚基-2-基）苯酚用作标准物质。工业混合物中的13种异构体的质量百分比含量分别超过2％。东京化学工业公司（TCI），Aldrich和Fluka的混合物中的总质量百分比分别为89 +/- 2％，75 +/- 4％和77 +/- 2％。三种混合物中4-（3,6-二甲基庚基-3-基）苯酚的丰度最大，为11.1 +/- 2％至9。9 +/- 0.3％，而4-（2-甲基辛烷-2-基）苯酚最小，为2.9 +/- 0.3％至3.0 +/-
• Benzofuranone derivatives and application of the same
  申请人：Chitec Technology Co., Ltd.

  公开号：EP2500341A1

  公开（公告）日：2012-09-19

  The present invention relates to the antioxidant compounds which are synthesized or derived from benzofuranone compound and benzoic acid compound. The antioxidant compound with remarkable heat resistance possesses carbon-centered radical quencher and primary antioxidant synergism. It can be use as additive for polymer to enhance its stability of melting flow and color.

  本发明涉及由苯并呋喃酮化合物和苯甲酸化合物合成或衍生的抗氧化化合物。这种抗氧化化合物具有显著的耐热性，具有碳中心自由基淬灭和初级抗氧化增效作用。它可用作聚合物的添加剂，以增强其熔融流动性和颜色的稳定性。
• Matschinskaja; Barchasch, Zhurnal Obshchei Khimii, 1959, vol. 29, p. 2786,2789
  作者：Matschinskaja、Barchasch

  DOI：——

  日期：——
• Unexpected Cascade Dehydrogenation Triggered by Pd/Cu-Catalyzed C(sp³)–H Arylation/Intramolecular C–N Coupling of Amides: Facile Access to 1,2-Dihydroquinolines
  作者：Qiu-Cui Zheng、Si-Yuan Peng、Si-Qi Cong、Xin-Yu Ning、Yan Guo、Meng-Jiao Li、Wen-Shu Wang、Xiao-Jie Cui、Fei-Xian Luo

  DOI：10.1021/acs.orglett.2c03203

  日期：2022.11.18

表征谱图