2,4-二叔戊基苯酚 | 120-95-6

• 物质功能分类: 化学试剂 - 有机试剂
• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 中文名称: 2,4-二叔戊基苯酚
• 中文别名: 2,4-二叔戊基苯；2,4-二特戊基苯酚；2,4-双(1,1-二甲基丙基)苯酚；2,4-二特戊基酚；2,4-二叔戊基酚
• 英文名称: 2,4-di-tert-amylphenol
• 英文别名: 2,4-di-tert-pentylphenol；2,4-bis(2-methylbutan-2-yl)phenol
• CAS: 120-95-6
• 化学式: C₁₆H₂₆O
• mdl: MFCD00041929
• 分子量: 234.382
• InChiKey: WMVJWKURWRGJCI-UHFFFAOYSA-N

物化性质

• 熔点：
  25 °C (lit.)
• 沸点：
  169-170 °C/22 mmHg (lit.)
• 密度：
  0.930 g/mL at 25 °C (lit.)
• 闪点：
  >230 °F
• LogP：
  6.3 at 22℃
• 物理描述：
  Liquid

计算性质

• 辛醇/水分配系数(LogP)：
  6
• 重原子数：
  17
• 可旋转键数：
  4
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.625
• 拓扑面积：
  20.2
• 氢给体数：
  1
• 氢受体数：
  1

安全信息

• 危险等级：
  9
• 危险品标志：
  Xn
• 安全说明：
  S26,S37/39
• 危险类别码：
  R22,R36/38
• WGK Germany：
  2
• 海关编码：
  2907199090
• 危险品运输编号：
  NONH for all modes of transport
• RTECS号：
  SL3500000
• 包装等级：
  I; II; III
• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H302,H315,H319,H335
• 储存条件：
  室温且干燥环境中保存。

SDS

Name:	2 4-Di-Tert-Pentylphenol 96% (GC) Material Safety Data Sheet
Synonym:	Di-Tert-Amylphenol; 2,4-Di-Tert-Amylphenol
CAS:	120-95-6

Section 1 - Chemical Product MSDS Name:2 4-Di-Tert-Pentylphenol 96% (GC) Material Safety Data Sheet
Synonym:Di-Tert-Amylphenol; 2,4-Di-Tert-Amylphenol

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
120-95-6	Phenol, 2,4-Bis(1,1-Dimethylpropyl)-	96	204-439-0

Hazard Symbols: XN
Risk Phrases: 22 36/38

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Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Harmful if swallowed. Irritating to eyes and skin.
Potential Health Effects
Eye:
Causes eye irritation. May cause chemical conjunctivitis.
Skin:
Causes skin irritation.
Ingestion:
Harmful if swallowed. May cause gastrointestinal irritation with nausea, vomiting and diarrhea.
Inhalation:
Causes respiratory tract irritation.
Chronic:
Effects may be delayed.

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Section 4 - FIRST AID MEASURES
Eyes: Immediately 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. Do NOT use mouth-to-mouth resuscitation.
Notes to Physician:
Treat symptomatically and supportively.

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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. Use water spray to keep fire-exposed containers cool. Water may be ineffective.
Material is lighter than water and a fire may be spread by the use of water. Vapors may be heavier than air. They can spread along the ground and collect in low or confined areas. Containers may explode when heated.
Extinguishing Media:
Water may be ineffective. Cool containers with flooding quantities of water until well after fire is out. 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. Avoid runoff into storm sewers and ditches which lead to waterways. Clean up spills immediately, observing precautions in the Protective Equipment section. Remove all sources of ignition.
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:
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# 120-95-6: 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:
A respiratory protection program that meets OSHA's 29 CFR 1910.134 and ANSI Z88.2 requirements or European Standard EN 149 must be followed whenever workplace conditions warrant respirator use.

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Section 9 - PHYSICAL AND CHEMICAL PROPERTIES

Physical State: Solid
Color: yellow
Odor: phenol-like
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 25 deg C
Autoignition Temperature: Not available.
Flash Point: 143 deg C ( 289.40 deg F)
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water:
Specific Gravity/Density: .9300g/cm3
Molecular Formula: C16H26O
Molecular Weight: 234.38

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Stable at room temperature in closed containers under normal storage and handling conditions.
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# 120-95-6: SL3500000 LD50/LC50:
CAS# 120-95-6: Draize test, rabbit, eye: 100 mg Moderate; Oral, rat: LD50 = 330 mg/kg.
Carcinogenicity:
Phenol, 2,4-Bis(1,1-Dimethylpropyl)- - Not listed by ACGIH, IARC, or NTP.
Other:
See actual entry in RTECS for complete information.

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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: XN
Risk Phrases:
R 22 Harmful if swallowed.
R 36/38 Irritating to eyes and skin.
Safety Phrases:
S 26 In case of contact with eyes, rinse immediately
with plenty of water and seek medical advice.
S 28A After contact with skin, wash immediately with
plenty of water.
S 37 Wear suitable gloves.
S 37/39 Wear suitable gloves and eye/face
protection.
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# 120-95-6: No information available.
Canada
CAS# 120-95-6 is listed on Canada's DSL List.
CAS# 120-95-6 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 120-95-6 is listed on the TSCA inventory.

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SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  2,4-二叔戊基苯酚 在 N-溴代丁二酰亚胺(NBS) 、 正丁基锂 、 三乙胺 、 二异丙胺 作用下， 以 hexanes 、 乙醚 、 二氯甲烷 、 甲苯 为溶剂， 反应 36.5h， 生成 2,4-di-tert-pentyl-6-(trimethylsilyl)phenyl trifluoromethanesulfonate
  参考文献：
  名称：

  钯 (0)-催化未活化 C?H 键的分子间胺化

  摘要：

  填空：公开了使用芳胺作为氮源的未活化的CH键的标题反应（参见方案；dba=二亚苄基丙酮，Tf=三氟甲磺酰基）。C  N 交叉偶联产物或 C  H 胺化产物可以通过调整底物的空间环境来选择性地获得。

  DOI：

  10.1002/anie.201102880
• 作为产物：
  描述：

  苯酚 在 硫酸 作用下， 生成 2,4-二叔戊基苯酚
  参考文献：
  名称：

  Sulphuric acid derivative of alkyl phenols

  摘要：

  公开号：

  US02267687A1
• 作为试剂：
  描述：

  4-甲基-1,3-苯二(氨基甲酸(3-甲基丁基)酯) 在 二月桂酸二丁基锡 2,4-二叔戊基苯酚 作用下， 220.0 ℃ 、1.3 kPa 条件下， 反应 14.0h， 生成 甲苯-2,4-二异氰酸酯
  参考文献：
  名称：

  Process for producing isocyanate

  摘要：

  公开号：

  EP2088138B1

文献信息

• 2-phenyl-3,3,3-trifluoro-2-hydroxy-propionic acid derivatives
  申请人：Malherbe Parichehr

  公开号：US20070027204A1

  公开（公告）日：2007-02-01

  The present invention relates to compounds of formula I: wherein R 1 , R 2 , R 3 , R 4 , R 5 and R 6 are as defined in the specification and claims, which compounds are active on the GABA B receptor and are useful in the control or prevention of CNS illnesses, especially of illnesses and disorders comprising anxiety, depression, epilepsy, schizophrenia, and cognitive disorders.

  本发明涉及以下式I的化合物： 其中R1、R2、R3、R4、R5和R6如规范和声明中定义的那样，这些化合物对GABA B 受体具有活性，并且在控制或预防中枢神经系统疾病，特别是包括焦虑、抑郁症、癫痫、精神分裂症和认知障碍的疾病和疾病中是有用的。
• INDANONE DERIVATIVES, PHARMACEUTICALLY ACCEPTABLE SALTS OR OPTICAL ISOMERS THEREOF, PREPARATION METHOD FOR SAME, AND PHARMACEUTICAL COMPOSITIONS CONTAINING SAME AS ACTIVE INGREDIENT FOR PREVENTING OR TREATING VIRAL DISEASES
  申请人：Jung Young Sik

  公开号：US20140114068A1

  公开（公告）日：2014-04-24

  Disclosed are novel indanone derivatives, pharmaceutically acceptable salts thereof or enantiomers, a preparation method thereof, and a pharmaceutical composition for the prevention or treatment of viral diseases, comprising the same as an active ingredient. The indanone derivatives have excellent inhibitory activity against picornaviruses including coxsackie-, entero-, echo-, Polio-, and rhinoviruses, as well as exhibiting low cytotoxicity, so that they can be useful as an active ingredient of a pharmaceutical composition for the prevention or treatment of viral diseases including poliomyelitis, paralysis, acute hemorrhagic conjunctivitis, viral meningitis, hand-foot-and-mouth disease, vesicular disease, hepatitis A, myositis, myocarditis, pancreatitis, diabetes, epidemic myalgia, encephalitis, flu, herpangina, foot-and-mouth disease, asthma, chronic obstructive pulmonary disease, pneumonia, sinusitis or otitis media.

  揭示了新颖的茚酮衍生物，其药用盐或对映体，以及其制备方法和作为活性成分的用于预防或治疗病毒性疾病的药物组合物。这些茚酮衍生物对包括柯萨奇病毒、肠道病毒、回声病毒、脊髓灰质炎病毒和鼻病毒在内的小RNA病毒具有出色的抑制活性，并且具有低细胞毒性，因此它们可用作预防或治疗包括小儿麻痹症、瘫痪、急性出血性结膜炎、病毒性脑膜炎、手足口病、水疱病、甲型肝炎、肌炎、心肌炎、胰腺炎、糖尿病、流行性肌痛、脑炎、流感、手足口病、哮喘、慢性阻塞性肺病、肺炎、鼻窦炎或中耳炎等病毒性疾病的药物组合物的活性成分。
• [EN] IRON BISPHENOLATE COMPLEXES AND METHODS OF USE AND SYNTHESIS THEREOF<br/>[FR] COMPLEXES BISPHÉNOLATES DE FER ET LEURS PROCÉDÉS D'UTILISATION ET DE SYNTHÈSE
  申请人：UNIV PRINCE EDWARD ISLAND

  公开号：WO2013053046A1

  公开（公告）日：2013-04-18

  The present application, relates to iron bisphenolate complexes and methods of use and synthesis thereof. The iron complexes are prepared from tridentate or tetradentate ligands of Formula I: wherein R1 and R2 are as defined herein. Also provided are methods and processes of using the iron bisphenolate complexes as catalysts in cross-coupling reactions and in controlled radical polymerizations.

  本申请涉及铁双酚酸酯配合物及其使用和合成方法。这些铁配合物是从三齿或四齿配体的化学式I制备而成的：其中R1和R2如本文所定义。还提供了使用铁双酚酸酯配合物作为催化剂进行交叉偶联反应和控制自由基聚合的方法和过程。
• Iron(<scp>iii</scp>) amine-bis(phenolate) complexes as catalysts for the coupling of alkyl halides with aryl Grignard reagents
  作者：Rajoshree Roy Chowdhury、Angela K. Crane、Candace Fowler、Philip Kwong、Christopher M. Kozak

  DOI：10.1039/b713647a

  日期：——

  Catalytic cross-coupling of aryl Grignard reagents with primary and secondary alkyl halides bearing beta-hydrogens is achieved using Fe(III) amine-bis(phenolate) halide complexes.

  使用Fe（III）胺-双（酚盐）卤化物配合物可实现芳基格氏试剂与带有β-氢的伯烷基卤和仲烷基卤的催化交叉偶联。
• Controlling the Catalytic Aerobic Oxidation of Phenols
  作者：Kenneth Virgel N. Esguerra、Yacoub Fall、Laurène Petitjean、Jean-Philip Lumb

  DOI：10.1021/ja501789x

  日期：2014.5.28

  The oxidation of phenols is the subject of extensive investigation, but there are few catalytic aerobic examples that are chemo- and regioselective. Here we describe conditions for the ortho-oxygenation or oxidative coupling of phenols under copper (Cu)-catalyzed aerobic conditions that give rise to ortho-quinones, biphenols or benzoxepines. We demonstrate that each product class can be accessed selectively

  酚类的氧化是广泛研究的主题，但很少有具有化学和区域选择性的催化需氧实例。在这里，我们描述了在铜 (Cu) 催化的有氧条件下苯酚的正氧化或氧化偶联的条件，这些条件会产生邻醌、双酚或苯并氧杂环庚烷。We demonstrate that each product class can be accessed selectively by the appropriate choice of Cu(I) salt, amine ligand, desiccant and reaction temperature. 此外，我们评估了取代基对苯酚的影响，并证明了它们对原氧化和氧化偶联途径之间选择性的影响。

表征谱图