3,5-二叔丁基苄醇 | 77387-57-6

• 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: 3,5-二叔丁基苄醇
• 中文别名: 3,5-二叔丁基醇
• 英文名称: 3,5-di-tert-butylbenzyl alcohol
• 英文别名: 3,5-bis(1,1-dimethylethyl)benzenemethanol；(3,5-ditert-butylphenyl)methanol
• CAS: 77387-57-6
• 化学式: C₁₅H₂₄O
• mdl: MFCD03844785
• 分子量: 220.355
• InChiKey: VHYHRNYPVNFGNR-UHFFFAOYSA-N

物化性质

• 熔点：
  62 °C
• 沸点：
  251.1±8.0 °C(Predicted)
• 密度：
  0.931±0.06 g/cm3(Predicted)
• 稳定性/保质期：
  正常条件下稳定，远离氧化物。

计算性质

• 辛醇/水分配系数(LogP)：
  4.4
• 重原子数：
  16
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.6
• 拓扑面积：
  20.2
• 氢给体数：
  1
• 氢受体数：
  1

安全信息

• 海关编码：
  2906299090
• 危险性防范说明：
  P280,P305+P351+P338
• 危险性描述：
  H302
• 储存条件：
  存放在密封容器内，并置于阴凉、干燥处。请远离氧化剂、火源及强光。

SDS

3,5-Di-tert-butylbenzyl Alcohol
SAFETY DATA SHEET

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Section 1. IDENTIFICATION
Product name: 3,5-Di-tert-butylbenzyl Alcohol

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Section 2. HAZARDS IDENTIFICATION
GHS classification
PHYSICAL HAZARDS Not classified
Not classified
HEALTH HAZARDS
ENVIRONMENTAL HAZARDS Not classified
GHS label elements, including precautionary statements
Pictograms or hazard symbols None
No signal word
Signal word
Hazard statements None
None
Precautionary statements:

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Section 3. COMPOSITION/INFORMATION ON INGREDIENTS
Substance/mixture: Substance
Components: 3,5-Di-tert-butylbenzyl Alcohol
Percent: >98.0%(GC)
CAS Number: 77387-57-6
Chemical Formula: C15H24O

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Section 4. FIRST AID MEASURES
Inhalation: Remove victim to fresh air and keep at rest in a position comfortable for breathing.
Get medical advice/attention if you feel unwell.
Skin contact: Remove/Take off immediately all contaminated clothing. Rinse skin with
water/shower. If skin irritation or rash occurs: Get medical advice/attention.
Eye contact: Rinse cautiously with water for several minutes. Remove contact lenses, if present
and easy to do. Continue rinsing. If eye irritation persists: Get medical
advice/attention.
Ingestion: Get medical advice/attention if you feel unwell. Rinse mouth.
A rescuer should wear personal protective equipment, such as rubber gloves and air-
Protection of first-aiders:
tight goggles.

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Section 5. FIRE-FIGHTING MEASURES
Suitable extinguishing Dry chemical, foam, water spray, carbon dioxide.
media:
Precautions for firefighters: Fire-extinguishing work is done from the windward and the suitable fire-extinguishing
method according to the surrounding situation is used. Uninvolved persons should
evacuate to a safe place. In case of fire in the surroundings: Remove movable
containers if safe to do so.
3,5-Di-tert-butylbenzyl Alcohol

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Section 5. FIRE-FIGHTING MEASURES
Special protective When extinguishing fire, be sure to wear personal protective equipment.
equipment for firefighters:

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Section 6. ACCIDENTAL RELEASE MEASURES
Personal precautions, Use personal protective equipment. Keep people away from and upwind of spill/leak.
protective equipment and Entry to non-involved personnel should be controlled around the leakage area by
emergency procedures: roping off, etc.
Environmental precautions: Prevent product from entering drains.
Methods and materials for Sweep dust to collect it into an airtight container, taking care not to disperse it.
containment and cleaning Adhered or collected material should be promptly disposed of, in accordance with
up: appropriate laws and regulations.

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Section 7. HANDLING AND STORAGE
Precautions for safe handling
Handling is performed in a well ventilated place. Wear suitable protective equipment.
Technical measures:
Prevent dispersion of dust. Wash hands and face thoroughly after handling.
Use a local exhaust if dust or aerosol will be generated.
Advice on safe handling: Avoid contact with skin, eyes and clothing.
Conditions for safe storage, including any
incompatibilities
Keep container tightly closed. Store in a cool and dark place.
Storage conditions:
Store away from incompatible materials such as oxidizing agents.
Packaging material: Comply with laws.

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Section 8. EXPOSURE CONTROLS / PERSONAL PROTECTION
Engineering controls: Install a closed system or local exhaust as possible so that workers should not be
exposed directly. Also install safety shower and eye bath.
Personal protective equipment
Respiratory protection: Dust respirator. Follow local and national regulations.
Hand protection: Protective gloves.
Eye protection: Safety glasses. A face-shield, if the situation requires.
Skin and body protection: Protective clothing. Protective boots, if the situation requires.

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Section 9. PHYSICAL AND CHEMICAL PROPERTIES
Physical state (20°C): Solid
Form: Crystal- Powder
Colour: White - Almost white
Odour: No data available
pH: No data available
Melting point/freezing point:61°C
Boiling point/range: No data available
Flash point: No data available
Flammability or explosive
limits:
No data available
Lower:
Upper: No data available
No data available
Relative density:
Solubility(ies):
[Water] No data available
[Other solvents] No data available

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Section 10. STABILITY AND REACTIVITY
Stable under proper conditions.
Chemical stability:
Possibility of hazardous No special reactivity has been reported.
reactions:
Incompatible materials: Oxidizing agents
3,5-Di-tert-butylbenzyl Alcohol

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Section 10. STABILITY AND REACTIVITY
Hazardous decomposition Carbon monoxide, Carbon dioxide
products:

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Section 11. TOXICOLOGICAL INFORMATION
Acute Toxicity: No data available
Skin corrosion/irritation: No data available
Serious eye No data available
damage/irritation:
Germ cell mutagenicity: No data available
Carcinogenicity:
IARC = No data available
NTP = No data available
Reproductive toxicity: No data available

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Section 12. ECOLOGICAL INFORMATION
Ecotoxicity:
No data available
Fish:
Crustacea: No data available
No data available
Algae:
Persistence / degradability: No data available
No data available
Bioaccumulative
potential(BCF):
Mobility in soil
Log Pow: No data available
No data available
Soil adsorption (Koc):
Henry's Law No data available
constant(PaM3/mol):

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Section 13. DISPOSAL CONSIDERATIONS
Recycle to process, if possible. Consult your local regional authorities. You may be able to dissolve or mix material
with a combustible solvent and burn in a chemical incinerator equipped with an afterburner and scrubber system.
Observe all federal, state and local regulations when disposing of the substance.

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Section 14. TRANSPORT INFORMATION
Hazards Class: Does not correspond to the classification standard of the United Nations
Not listed
UN-No:

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Section 15. REGULATORY INFORMATION
Safe management ordinance of dangerous chemical product (State Council announces on January 26, 2002
and revised on February 16,2011): Safe use and production, the storage of a dangerous chemical, transport,
loading and unloading were prescribed.
3,5-Di-tert-butylbenzyl Alcohol

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SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  3,5-二叔丁基苄醇 在 氯化亚砜 作用下， 反应 2.0h， 生成 1,3-二-叔丁基-5-(氯甲基)苯
  参考文献：
  名称：

  Binding activity of substituted benzyl derivatives of chloronicotinyl insecticides to housefly-head membranes, and its relationship to insecticidal activity against the houseflyMusca domestica

  摘要：

  Variously substituted benzyl derivatives of chloronicotinyl insecticides were synthesized with a wide range of substituents including halogens, NO2, CN, CF, and small alkyl and alkoxy groups at the ortho, meta and para positions, as well as multiple-substituted benzyl analogues. Their binding activity to the alpha-bungarotoxin binding site in housefly (Musca domestica) head membrane preparations was measured. Among the compounds tested, the activity of the meta-CN derivative was the highest, being 20-100 times higher than those of imidacloprid, acetamiprid and nitenpyram. The synergized insecticidal activity against houseflies was also measured for selected compounds with the metabolic inhibitor, NIA16388 (propargyl propyl phenylphosphonate). For the nitromethylene analogues, including both benzyl and pyridylmethyl analogues, higher binding activity usually resulted in higher insecticidal activity. (C) 2000 Society of Chemical Industry.

  DOI：

  10.1002/1526-4998(200010)56:10<875::aid-ps220>3.0.co;2-a
• 作为产物：
  描述：

  3,5-二叔丁基苯甲酸甲酯 在 二异丁基氢化铝 作用下， 以 甲苯 为溶剂， 以95%的产率得到3,5-二叔丁基苄醇
  参考文献：
  名称：

  合成中受控的亚分子平移运动：一种机械互锁的辅助装置。

  摘要：

  DOI：

  10.1002/anie.200353606

文献信息

• Modular chiral gold(i) phosphite complexes
  作者：Nicolas Delpont、Imma Escofet、Patricia Pérez-Galán、Dirk Spiegl、Mihai Raducan、Christophe Bour、Riccardo Sinisi、Antonio M. Echavarren

  DOI：10.1039/c3cy00250k

  日期：——

  Chiral gold(I) phosphite complexes are readily prepared modularly from 3,3′-bis(triphenylsilyl)-1,1′-bi-2-naphthol. These chiral gold(I) phosphite complexes are very reactive precatalysts for the [4+2] cycloaddition of aryl-substituted 1,6-enynes with enantiomeric ratios ranging from 86 : 14 up to 94 : 6.

  手性金(I)亚磷酸酯配合物可从3,3′-双(三苯基甲硅烷基)-1,1′-双-2-萘酚模块化地制备。这些手性金(I)亚磷酸酯配合物是极为活泼的前催化剂，可用于带有取代基的芳基-1,6-烯炔的[4+2]环加成反应，其对映选择性比值从86 : 14至94 : 6不等。
• Chemical synthesis and evaluation of 17α-alkylated derivatives of estradiol as inhibitors of steroid sulfatase
  作者：Diane Fournier、Donald Poirier

  DOI：10.1016/j.ejmech.2011.06.027

  日期：2011.9

  Steroid sulfatase (STS) controls the levels of 3-hydroxysteroids available from circulating steroid sulfates in several normal and malignant tissues. This and the known involvement of active estrogens and androgens in diseases such as breast and prostate cancers thus make STS an interesting therapeutic target. Here we describe the chemical synthesis and characterization of an extended series of 17α-derivatives

  类固醇硫酸酯酶（STS）控制着几种正常和恶性组织中循环的类固醇硫酸盐中3-羟基类固醇的水平。因此，已知的活性雌激素和雄激素参与了乳腺癌和前列腺癌等疾病，使STS成为有趣的治疗靶标。在这里，我们描述了使用不同策略的一系列扩展的雌二醇（E2）17α衍生物的化学合成和表征。with-巴比尔反应的一种变体与化学计量的metal金属和催化Kagan试剂的形成被用于在雌酮（E1）的17位引入低反应性苄基底物，而杂环底物则被金属化并与羰基或17-环氧乙烷反应E1。体外 对新化合物对STS的抑制能力的评估确定了新的抑制剂，并允许对该E2的17α衍生物家族进行更完整的结构-活性关系研究。
• CERTAIN PROTEIN KINASE INHIBITORS
  申请人：Wang Weibo

  公开号：US20160145244A1

  公开（公告）日：2016-05-26

  Provided are certain ALK inhibitors, pharmaceutical compositions thereof, and methods of use therefor.

  提供了某些ALK抑制剂，其药物组合物以及其使用方法。
• Hydrogen Atom Abstraction Reactions from Tertiary Amines by Benzyloxyl and Cumyloxyl Radicals: Influence of Structure on the Rate-Determining Formation of a Hydrogen-Bonded Prereaction Complex
  作者：Michela Salamone、Gino A. DiLabio、Massimo Bietti

  DOI：10.1021/jo201025j

  日期：2011.8.5

  study on the hydrogen atom abstraction reactions from a series of tertiary amines by the cumyloxyl (CumO•) and benzyloxyl (BnO•) radicals was carried out. With the sterically hindered triisobutylamine, comparable hydrogen atom abstraction rate constants (kH) were measured for the two radicals (kH(BnO•)/kH(CumO•) = 2.8), and the reactions were described as direct hydrogen atom abstractions. With the other

  由cumyloxyl（粗磨上从一系列叔胺的氢原子夺取反应时间分辨动力学研究•）和苄氧基（BNO •）自由基进行。在空间位阻的三异丁胺下，测量了两个自由基的相对可比的氢原子抽象速率常数（k H）（k H（BnO •）/ k H（CumO •）= 2.8），并且该反应被描述为直接氢原子抽象。与其他胺类相比，k H（BnO •）/ k H（CumO •）观察到13至2027倍的比率。在BnO之间的反应中，k H接近扩散极限•环胺和无环胺，以及无环胺和受阻环胺1,2,2,6,6-五甲基哌啶的反应性下降。这些结果为我们的假设提供了进一步的支持，即该反应是通过速率决定性地在苄氧基α-C–H与其中发生氢原子抽象的氮孤对之间形成C–H / N氢键预反应复合物而进行的，以及证明了胺结构对整个反应机理的重要作用。支持这一图象的附加机械信息从胺的反应的研究用氘代苄氧基自由基（PhCD得到2 ö •，BNO • -
• 6-.beta.-substituted penicillanic acid compound free of the
  申请人：Pfizer Inc.

  公开号：US04656263A1

  公开（公告）日：1987-04-07

  6-.beta.-Substituted penicillanic acids and derivatives thereof as useful enhancers of the effectiveness of several .beta.-lactam antibiotics against many .beta.-lactamase producing bacteria, and 6-.beta.-substituted penicillanic acid derivatives wherein the carboxy group is protected by a conventional penicillin carboxy protecting group as useful intermediates leading to said synergistic agents. A process for converting 6,6-disubstituted penicillanic acid derivatives to the corresponding 6-.beta.-substituted penicillanic acid congeners.

  6-β-取代青霉烷酸及其衍生物作为增强多种β-内酰胺酶产生细菌对多种β-内酰胺类抗生素有效性的有用增效剂，以及6-β-取代青霉烷酸衍生物，其中羧基被传统的青霉素羧基保护基团所保护，作为导致所述协同作用剂的有用中间体。一种将6,6-二取代青霉烷酸衍生物转化为相应的6-β-取代青霉烷酸同系物的方法。