3,3,5,5-四甲基环己醇 | 2650-40-0

• 物质功能分类: 有机原料 - 醇、酚、酚醇类化合物及衍生物
• 分子结构分类: 有机化合物 - 有机氧化合物
• 中文名称: 3,3,5,5-四甲基环己醇
• 英文名称: 3,3,5,5-tetramethyl cyclohexanol
• 英文别名: 3,3,5,5-tetramethylcyclohexyl alcohol；3,3,5,5-Tetramethylcyclohexanol；3,3,5,5-tetramethylcyclohexan-1-ol
• CAS: 2650-40-0
• 化学式: C₁₀H₂₀O
• 分子量: 156.268
• InChiKey: PIQXIIHPQBQVTP-UHFFFAOYSA-N

物化性质

• 沸点：
  194.4±8.0 °C(Predicted)
• 密度：
  0.866±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3
• 重原子数：
  11
• 可旋转键数：
  0
• 环数：
  1.0
• 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

• 海关编码：
  2906199090

SDS

Name:	3 3 5 5-Tetramethylcyclohexanol 96% Material Safety Data Sheet
Synonym:	None
CAS:	2650-40-0

Section 1 - Chemical Product MSDS Name:3 3 5 5-Tetramethylcyclohexanol 96% Material Safety Data Sheet
Synonym:None

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
2650-40-0	3,3,5,5-Tetramethylcyclohexanol, 96%	96	220-170-1

Hazard Symbols: None Listed.
Risk Phrases: None Listed.

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Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
The toxicological properties of this material have not been fully investigated.
Potential Health Effects
Eye:
May cause eye irritation. The toxicological properties of this material have not been fully investigated.
Skin:
May cause skin irritation. The toxicological properties of this material have not been fully investigated.
Ingestion:
May cause irritation of the digestive tract. The toxicological properties of this substance have not been fully investigated.
Inhalation:
May cause respiratory tract irritation. The toxicological properties of this substance have not been fully investigated.
Chronic:
No information found.

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Section 4 - FIRST AID MEASURES
Eyes: Flush eyes with plenty of water for at least 15 minutes, occasionally lifting the upper and lower eyelids. Get medical aid.
Skin:
Get medical aid. Flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes. Wash clothing before reuse.
Ingestion:
Never give anything by mouth to an unconscious person. Get medical aid. Do NOT induce vomiting. If conscious and alert, rinse mouth and drink 2-4 cupfuls of milk or water.
Inhalation:
Remove from exposure and move to fresh air immediately. If not breathing, give artificial respiration. If breathing is difficult, give oxygen. Get medical aid.
Notes to Physician:

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Section 5 - FIRE FIGHTING MEASURES
General Information:
As in any fire, wear a self-contained breathing apparatus in pressure-demand, MSHA/NIOSH (approved or equivalent), and full protective gear. During a fire, irritating and highly toxic gases may be generated by thermal decomposition or combustion.
Extinguishing Media:
Use agent most appropriate to extinguish fire. Use water spray, dry chemical, carbon dioxide, or appropriate foam.

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Section 6 - ACCIDENTAL RELEASE MEASURES
General Information: Use proper personal protective equipment as indicated in Section 8.
Spills/Leaks:
Vacuum or sweep up material and place into a suitable disposal container. Clean up spills immediately, observing precautions in the Protective Equipment section. Avoid generating dusty conditions.
Provide ventilation.

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Section 7 - HANDLING and STORAGE
Handling:
Wash thoroughly after handling. Remove contaminated clothing and wash before reuse. Use with adequate ventilation. Minimize dust generation and accumulation. Avoid contact with eyes, skin, and clothing. Keep container tightly closed. Avoid ingestion and inhalation.
Storage:
Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.

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Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
Engineering Controls:
Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 2650-40-0: Personal Protective Equipment Eyes: Wear appropriate protective eyeglasses or chemical safety goggles as described by OSHA's eye and face protection regulations in 29 CFR 1910.133 or European Standard EN166.
Skin:
Wear appropriate protective gloves to prevent skin exposure.
Clothing:
Wear appropriate protective clothing to prevent skin exposure.
Respirators:
Follow the OSHA respirator regulations found in 29 CFR 1910.134 or European Standard EN 149. Use a NIOSH/MSHA or European Standard EN 149 approved respirator if exposure limits are exceeded or if irritation or other symptoms are experienced.

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Section 9 - PHYSICAL AND CHEMICAL PROPERTIES

Physical State: Crystals
Color: white
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 80.00 - 82.00 deg C
Autoignition Temperature: Not available.
Flash Point: Not available.
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water:
Specific Gravity/Density:
Molecular Formula: C10H20O
Molecular Weight: 156.27

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Stable under normal temperatures and pressures.
Conditions to Avoid:
Incompatible materials, dust generation, excess heat, strong oxidants.
Incompatibilities with Other Materials:
Oxidizing agents.
Hazardous Decomposition Products:
Carbon monoxide, irritating and toxic fumes and gases, carbon dioxide.
Hazardous Polymerization: Has not been reported

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 2650-40-0 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
3,3,5,5-Tetramethylcyclohexanol, 96% - Not listed by ACGIH, IARC, or NTP.

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Section 12 - ECOLOGICAL INFORMATION

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Section 13 - DISPOSAL CONSIDERATIONS
Dispose of in a manner consistent with federal, state, and local regulations.

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Section 14 - TRANSPORT INFORMATION

IATA
Not regulated as a hazardous material.
IMO
Not regulated as a hazardous material.
RID/ADR
Not regulated as a hazardous material.

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Section 15 - REGULATORY INFORMATION

European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: Not available.
Risk Phrases:
Safety Phrases:
S 24/25 Avoid contact with skin and eyes.
S 28A After contact with skin, wash immediately with
plenty of water.
S 37 Wear suitable gloves.
S 45 In case of accident or if you feel unwell, seek
medical advice immediately (show the label where
possible).
WGK (Water Danger/Protection)
CAS# 2650-40-0: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 2650-40-0 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 2650-40-0 is not listed on the TSCA inventory.
It is for research and development use only.

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SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  3,3,5,5-四甲基环己醇 在 aluminum isopropoxide 环己酮 作用下， 以 苯 为溶剂， 生成 3,3,5,5-四甲基环己酮
  参考文献：
  名称：

  对反应速率的立体效应II：双环醇氧化的速率和平衡常数

  摘要：

  在Meerwein-Ponndorf条件下，已确定了一系列双环醇与环己酮的氧化平衡常数。数据为解释醇氧化和酮还原的机理提供了热力学背景。平衡（ΔG的自由能牛）与由分子力学计算的值进行比较。

  DOI：

  10.1016/0040-4039(81)80131-1
• 作为产物：
  描述：

  3,3,5,5-四甲基环己酮 在 sodium tetrahydroborate 、 silica gel 作用下， 反应 10.0h， 以88%的产率得到3,3,5,5-四甲基环己醇
  参考文献：
  名称：

  探索催化剂功能——手性聚硼酸盐阴离子催化剂的电子调制

  摘要：

  VAPOL 和 VANOL 的硼酸配合物是一种手性阴离子平台，可作为不对称催化的多功能分级平台。该平台的结构基础是手性聚硼酸酯核心，它将醇（或酚）和拱形联芳基配体共价连接在一起。聚硼酸酯平台通过反应底物原位组装，因此可以由各种醇（或酚）和双酚配体快速组装出多重手性催化剂，用于筛选催化剂活性。在本研究中，探讨了硼氧酸酯催化剂中苯酚/醇组分的空间和电子性质的变化，以揭示它们对催化不对称氮丙啶化反应中不对称诱导的影响。哈米特的研究与两种底物在对映步骤中氢键结合到硼氧酸酯核心的机制是一致的。Hammett 研究的结果得到了一项计算研究的支持，其中发现，与阴离子硼氧酸盐核心键合的质子化亚胺氢的 H-O 距离随着并入阴离子硼氧酸盐核心的苯酚单元的电子释放能力的增加而减小。硼酸。结果与硼氧酸酯催化剂充当路易斯酸并通过路易斯酸/路易斯碱相互作用活化亚胺的机制不一致。Hammett 研究的结果得到了一项计算

  DOI：

  10.1021/acs.joc.1c01769

文献信息

• [EN] 5-O-SUBSTITUTED 3-N-PHENYL-1,3,4-OXADIAZOLONES FOR MEDICAL USE<br/>[FR] 3-N-PHÉNYL-1,3,4-OXADIAZOLONES 5-O-SUBSTITUÉES POUR UNE UTILISATION MÉDICALE
  申请人：BIAL PORTELA & COMPANHIA S A

  公开号：WO2009084970A1

  公开（公告）日：2009-07-09

  The present invention relates to compounds having a 5-O-substituted 3-N-phenyl-1,3,4-oxadiazolone structural unit which have unexpectedly high level of inhibition of FAAH (fatty acid amide hydrolase). (I)

  本发明涉及具有5-O取代的3-N-苯基-1,3,4-噁二唑酮结构单元的化合物，其对FAAH（脂肪酸酰胺水解酶）具有意外高水平的抑制作用。
• Method for the Direct Enantioselective Synthesis of Chiral Primary α-Amino Ketones by Catalytic α-Amination
  作者：Yixin Han、E. J. Corey

  DOI：10.1021/acs.orglett.8b03733

  日期：2019.1.4

  A useful catalytic enantioselective approach has been developed for the synthesis of chiral ketamine analogs using Rh(II)-catalyzed amination of triisopropylsilyl enol ethers to form α-amino ketones with O-(4-nitrophenyl)hydroxylamine as nitrogen donor in 81–91% ee.

  已开发出一种有用的催化对映选择性方法，用于合成手性氯胺酮类似物，该化合物使用Rh（II）催化的三异丙基甲硅烷基烯醇醚的胺化反应，以O-（4-硝基苯基）羟胺为氮供体，形成α-氨基酮，占81-91％ ee。
• NOVEL 3-HYDROXY-5-ARYLISOTHIAZOLE DERIVATIVE
  申请人：Okano Akihiro

  公开号：US20120157459A1

  公开（公告）日：2012-06-21

  [Problem] To provide a GPR40 activating agent having, as an active ingredient, a novel compound having a GPR40 agonist action, a salt of the compound, a solvate of the salt or the compound, or the like, particularly, an insulin secretagogue and a prophylactic and/or therapeutic agent against diabetes, obesity, or other diseases. [Means of solving the problem] A compound of Formula (I): (where n is 0 to 2; p is 0 to 4; j is 0 to 3; k is 0 to 2; a ring A is an aryl group which is optionally substituted with L or a heterocyclic group which is optionally substituted with L; a ring B is a benzene ring, a pyridine ring, or a pyrimidine ring; X is O, S, —NR 7 —; and R 1 to R 7 are specific groups), a salt of the compound, or a solvate of the salt or the compound.

  提供一个以新型化合物作为活性成分的GPR40激活剂，该化合物具有GPR40激动剂作用，该化合物的盐，该盐或化合物的溶剂合物，或者类似物，尤其是胰岛素分泌促进剂以及对糖尿病、肥胖症或其他疾病的预防及/或治疗剂。[解决该问题的方法] 公式(I)的化合物：（其中n为0至2；p为0至4；j为0至3；k为0至2；环A是一个芳基团，可选择性被L取代或是一个杂环团，可选择性被L取代；环B是一个苯环、一个吡啶环或一个嘧啶环；X是O，S，—NR7—；R1至R7是特定基团），该化合物的盐，或该盐或化合物的溶剂合物。
• Use of substituted 3-phenyl-5-alkoxy-3H-(1,3,4)-oxadizol-2-ones for inhibiting pancreatic lipase
  申请人：——

  公开号：US20030236288A1

  公开（公告）日：2003-12-25

  The invention relates to a method for inhibiting pancreatic lipase, or the prophylaxis or treatment of obesity or diabetes mellitus of type 1 and 2, in a patient in need thereof, comprising administering to the patient a pharmaceutically effective amount of substituted 3-phenyl-5-alkoxy-3H-(1,3,4)-oxadiazol-2-ones of formula 1: 1 wherein R 1 , R 2 , R 3 , R 4 and R 5 are as defined herein, or a prodrug, solvate, pharmacologically acceptable salt or acid addition salt thereof.

  本发明涉及一种用于抑制胰腺脂肪酶，或预防或治疗1型和2型糖尿病或肥胖症的方法，适用于需要的患者，包括向患者投给药理有效量的取代的3-苯基-5-烷氧基-3H-(1,3,4)-恶二唑-2-酮，其化学式为1：1，其中R1、R2、R3、R4和R5如本文所述定义，或其前药、溶剂化物、药理上可接受的盐或酸性加成盐。
• [EN] COMPOUNDS HAVING A FUNGICIDAL ACTIVITY, THEIR AGRONOMIC COMPOSITIONS AND USE THEREOF FOR THE CONTROL OF PHYTOPATHOGENIC FUNGI<br/>[FR] COMPOSÉS AYANT UNE ACTIVITÉ FONGICIDE, LEURS COMPOSITIONS AGRONOMIQUES ET LEUR UTILISATION POUR LUTTER CONTRE DES CHAMPIGNONS PHYTOPATHOGÈNES
  申请人：ISAGRO SPA

  公开号：WO2020225700A1

  公开（公告）日：2020-11-12

  Compounds having general formula (I) with a high fungicidal activity and their use for the control of phytopathogenic fungi of important agricultural crops, are described.

  具有通式（I）的化合物具有很高的杀真菌活性，并且它们用于控制重要农作物的植物病原真菌。

表征谱图