2,4,6-三异丙基苯乙酮 | 2234-14-2

• 分子结构分类: 有机化合物 - 有机氧化合物
• 中文名称: 2,4,6-三异丙基苯乙酮
• 中文别名: 2',4',6'-三异丙基苯乙酮；2’,4’,6’-三异丙基苯乙酮；2",4",6"-三异丙基苯乙酮
• 英文名称: 1-(2,4,6-triisopropylphenyl)ethanone
• 英文别名: 2',4',6'-tri-isopropylacetophenone；1-(2,4,6-triisopropylphenyl)ethan-1-one；2,4,6-Triisopropyl-acetophenon；2',4',6'-Triisopropylacetophenone；1-[2,4,6-tri(propan-2-yl)phenyl]ethanone
• CAS: 2234-14-2
• 化学式: C₁₇H₂₆O
• mdl: MFCD00015032
• 分子量: 246.393
• InChiKey: SGRDDUKVLKWIBZ-UHFFFAOYSA-N

物化性质

• 熔点：
  84-88 °C
• 沸点：
  349.39°C (rough estimate)
• 密度：
  0.9384 (rough estimate)
• 稳定性/保质期：
  避免让氧化物直接接触。

计算性质

• 辛醇/水分配系数(LogP)：
  5
• 重原子数：
  18
• 可旋转键数：
  4
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.588
• 拓扑面积：
  17.1
• 氢给体数：
  0
• 氢受体数：
  1

安全信息

• 安全说明：
  S24/25
• 海关编码：
  2914399090
• 储存条件：
  将容器密封后，放入一个紧密封装的容器中，并储存在阴凉、干燥的地方。

SDS

Name:	2 4 6 -Triisopropylacetophenone 98% Material Safety Data Sheet
Synonym:	None Known
CAS:	2234-14-2

Section 1 - Chemical Product MSDS Name:2 4 6 -Triisopropylacetophenone 98% Material Safety Data Sheet
Synonym:None Known

---

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
2234-14-2	2',4',6'-Triisopropylacetophenone	98%	218-779-2

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

---

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.
Skin:
May cause skin irritation.
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.

---

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. Wash mouth out with 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:
Treat symptomatically and supportively.

---

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 water spray, dry chemical, carbon dioxide, or chemical foam.

---

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.

---

Section 7 - HANDLING and STORAGE
Handling:
Wash thoroughly after handling. Use with adequate ventilation.
Minimize dust generation and accumulation. Avoid breathing dust, vapor, mist, or gas. 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.

---

Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
Engineering Controls:
Facilities storing or utilizing this material should be equipped with an eyewash facility and a safety shower. Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 2234-14-2: 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.

---

Section 9 - PHYSICAL AND CHEMICAL PROPERTIES

Physical State: Solid
Color: Not available.
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 85 - 87 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: C17H26O
Molecular Weight: 246.4

---

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

---

Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 2234-14-2 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
2',4',6'-Triisopropylacetophenone - Not listed by ACGIH, IARC, or NTP.

---

Section 12 - ECOLOGICAL INFORMATION

---

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

---

Section 14 - TRANSPORT INFORMATION

IATA
Shipping Name: Not regulated.
Hazard Class:
UN Number:
Packing Group:
IMO
Shipping Name: Not regulated.
Hazard Class:
UN Number:
Packing Group:
RID/ADR
Not regulated as a hazardous material.

---

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.
WGK (Water Danger/Protection)
CAS# 2234-14-2: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 2234-14-2 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 2234-14-2 is not listed on the TSCA inventory.
It is for research and development use only.

---

SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  2,4,6-三异丙基苯乙酮 在 4-二甲氨基吡啶 、 氢氧化钾 、 lithium aluminium tetrahydride 作用下， 以 吡啶 、 甲醇 、 乙醚 为溶剂， 反应 6.5h， 生成 (S)-(-)-1-(2,4,6-三异丙基苯基)乙醇
  参考文献：
  名称：

  高效，大规模制备（R）-和（S）-1-（2,4,6-三异丙基苯基）乙醇，用于环戊烯酮，γ-丁内酯和γ-丁内酰胺合成的通用手性助剂

  摘要：

  已经开发了一种特别有效，低成本的制备（R）-和（S）-三异丙基苯基）-乙醇的方法，在二氯乙烯-烯醇醚环加成反应中有用的手性控制剂。

  DOI：

  10.1016/0957-4166(96)00348-5
• 作为产物：
  描述：

  1-(2,4,6-triisopropylphenyl)ethanol 在 三氧化铬 作用下， 生成 2,4,6-三异丙基苯乙酮
  参考文献：
  名称：

  13C NMR 研究：第三部分。取代苯乙酮的碳 13 核磁共振谱

  摘要：

  已经检查了 55 种取代苯乙酮的 15.1 Mc/s 13C nmr 光谱，并确定了各种碳核的化学位移。该系列包括各种单一替代品...

  DOI：

  10.1139/v65-064

文献信息

• Hydrogen borrowing catalysis using 1° and 2° alcohols: Investigation and scope leading to α and β branched products
  作者：James R. Frost、Choon Boon Cheong、Wasim M. Akhtar、Dimitri F.J. Caputo、Kirsten E. Christensen、Neil G. Stevenson、Timothy J. Donohoe

  DOI：10.1016/j.tet.2021.132051

  日期：2021.4

  variety of ketones using 1° or 2° alcohols under hydrogen borrowing catalysis is described. Initial research focused on the α-alkylation of cyclopropyl ketones with higher 1° alcohols (i.e. larger than MeOH), leading to the formation of α-branched products. Our search for additional substrates with which to explore this chemistry led us to discover that di-ortho-substituted aryl ketones were also privileged

  描述了在氢借位催化下使用1°或2°醇对各种酮进行的烷基化。最初的研究集中在环丙酮与更高的1°醇（即大于MeOH）的α-烷基化反应上，导致形成α-支化产物。我们通过寻找其他底物来探索这种化学反应，使我们发现，二邻位取代的芳基酮也是特有的支架，其中Ph ∗（C 6 Me 5）酮是最佳选择。进一步的研究表明，该基序对于与2°醇形成β支链产物的烷基化至关重要，这也为研究非对映选择性和分子内氢借入过程提供了机会。
• Modulators Of HEC1 Activity And Methods Therefor
  申请人：Lau Johnson

  公开号：US20110230486A1

  公开（公告）日：2011-09-22

  Compounds, compositions, and methods for modulation of Hec1/Nek2 interaction are provided. Especially preferred compounds disrupt Nek2/Hec1 binding and are therefore useful as chemotherapeutic agent for neoplastic diseases.

  提供了用于调节Hec1/Nek2相互作用的化合物、组合物和方法。特别偏爱的化合物会破坏Nek2/Hec1的结合，因此可用作肿瘤疾病的化疗药物。
• [EN] IMPROVED MODULATORS OF HEC1 ACTIVITY AND METHODS THEREFOR<br/>[FR] MODULATEURS AMÉLIORÉS DE L'ACTIVITÉ HEC1 ET PROCÉDÉS ASSOCIÉS
  申请人：TAIVEX THERAPEUTICS CORP

  公开号：WO2013082324A1

  公开（公告）日：2013-06-06

  Compounds, compositions, and methods for modulation of Hec1/Nek2 interaction are provided. Such compounds disrupt Nek2/Hec1 binding and may be useful as chemotherapeutic agents for neoplastic diseases.

  提供了用于调节Hec1/Nek2相互作用的化合物、组合物和方法。这些化合物破坏了Nek2/Hec1的结合，并可能作为抗肿瘤疾病的化疗药物有用。
• Bispentiptycenyl-N-Heterocyclic Carbene (NHC) Gold Complexes: Highly Active Catalysts for the Room Temperature Hydration of Alkynes
  作者：Maximillian Heidrich、Marvin Bergmann、Dorian Müller-Borges、Herbert Plenio

  DOI：10.1002/adsc.201800605

  日期：2018.9.17

  The virtually quantitative, room temperature hydration of various terminal and internal alkynes in methanol/water requires between 0.01–0.05 mol% of [AuCl(NHC)] activated with 1.5 equiv. of silver triflate and 45 equiv. of triflic acid (both relative to gold complex) with ton of up to 300.000. Iptycenyl‐substituted NHC ligands play the key role and the most efficient NHC ligand is characterized by

  在甲醇/水中，各种末端炔烃和内部炔烃的几乎定量的室温水合反应，需要以1.5当量活化的0.01-0.05 mol％的[AuCl（NHC）]。三氟甲磺酸银和45当量。三氟甲磺酸（均相对于金络合物），最大吨数为300.000。异噻吩基取代的NHC配体起着关键作用，最有效的NHC配体的特征是由两个N-戊烯基取代基形成的半球形。
• Iron-Catalyzed α-Alkylation of Ketones with Secondary Alcohols: Access to β-Disubstituted Carbonyl Compounds
  作者：Léo Bettoni、Sylvain Gaillard、Jean-Luc Renaud

  DOI：10.1021/acs.orglett.0c00549

  日期：2020.3.6

  borrowing hydrogen strategy has been applied in the synthesis of β-branched carbonyl compounds. Various secondary benzylic and aliphatic alcohols have been used as alkylating reagents under mild reaction conditions. The ketones have been isolated in good to excellent yield. Deuterium labeling experiments provide evidence that the alcohol is the hydride source in this reaction and that no reversible step or

  铁催化的借位氢策略已用于合成β-支链羰基化合物。在温和的反应条件下，各种仲苄醇和脂族醇已被用作烷基化试剂。酮以良好至极好的收率被分离出来。氘标记实验提供了证据，表明醇是该反应中的氢化物来源，并且在此过程中未发生可逆步骤或氢/氘加扰。

表征谱图