3',4'-(二十二烷氧荃)苯甲醛 | 117241-25-5

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯酚醚
• 中文名称: 3',4'-(二十二烷氧荃)苯甲醛
• 中文别名: 3,4-(二十二烷氧荃)苯甲醛
• 英文名称: 3,4-bis(dodecyloxy)benzaldehyde
• 英文别名: 3,4-didodecyloxybenzaldehyde；3,4-didodecoxybenzaldehyde
• CAS: 117241-25-5
• 化学式: C₃₁H₅₄O₃
• mdl: MFCD00216914
• 分子量: 474.768
• InChiKey: DCCUOJMQKCHYDO-UHFFFAOYSA-N

物化性质

• 熔点：
  70-73 °C
• 沸点：
  534.79°C (rough estimate)
• 密度：
  0.9238 (rough estimate)
• 稳定性/保质期：

  遵照规定使用和储存，则不会分解。

计算性质

• 辛醇/水分配系数(LogP)：
  12.5
• 重原子数：
  34
• 可旋转键数：
  25
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.774
• 拓扑面积：
  35.5
• 氢给体数：
  0
• 氢受体数：
  3

安全信息

• 危险品标志：
  Xi
• 安全说明：
  S24/25
• 危险类别码：
  R36/37/38
• 储存条件：
  存放于阴凉干燥处即可。

SDS

Name:	3 4 -(Didodecyloxy)benzaldehyde 99% (GC) Material Safety Data Sheet
Synonym:	None known
CAS:	117241-25-5

Section 1 - Chemical Product MSDS Name:3 4 -(Didodecyloxy)benzaldehyde 99% (GC) Material Safety Data Sheet
Synonym:None known

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
117241-25-5	3',4'-(Didodecyloxy)benzaldehyde	99	unlisted

Hazard Symbols: XI
Risk Phrases: 36/37/38

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Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Irritating to eyes, respiratory system and skin.The toxicological properties of this material have not been fully investigated.
Potential Health Effects
Eye:
Causes eye irritation. May cause chemical conjunctivitis.
Skin:
Causes skin irritation.
Ingestion:
May cause gastrointestinal irritation with nausea, vomiting and diarrhea. The toxicological properties of this substance have not been fully investigated.
Inhalation:
Causes respiratory tract irritation. The toxicological properties of this substance have not been fully investigated. Can produce delayed pulmonary edema.
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.
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.
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:
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# 117241-25-5: 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: beige
Odor: none reported
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 70.00 - 72.00 deg C
Autoignition Temperature: Not applicable.
Flash Point: Not applicable.
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water:
Specific Gravity/Density:
Molecular Formula: C31H54O3
Molecular Weight: 474.76

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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# 117241-25-5 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
3',4'-(Didodecyloxy)benzaldehyde - 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: XI
Risk Phrases:
R 36/37/38 Irritating to eyes, respiratory system
and skin.
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# 117241-25-5: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 117241-25-5 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 117241-25-5 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',4'-(二十二烷氧荃)苯甲醛 在 palladium on activated charcoal 哌啶 、 吡啶 、 草酰氯 、 4 A molecular sieve 、 氢气 作用下， 以 乙醇 、 乙酸乙酯 、 甲苯 、 苯 为溶剂， 反应 46.5h， 生成 3-(3,4-Bis-dodecyloxy-phenyl)-propionic acid 4-{[1-[4-({(E)-4-[3-(3,4-bis-dodecyloxy-phenyl)-propionyloxy]-phenylimino}-methyl)-phenyl]-meth-(E)-ylidene]-amino}-phenyl ester
  参考文献：
  名称：

  Destrade, C.; Nguyen, H. T.; Alstermark, C., Molecular Crystals and Liquid Crystals (1969-1991), 1990, vol. 180, p. 265 - 280

  摘要：

  DOI：
• 作为产物：
  描述：

  以71%的产率得到3',4'-(二十二烷氧荃)苯甲醛
  参考文献：
  名称：

  通过Pummerer重排裂解的新型安全捕获连接子的研究。

  摘要：

  我们描述了使用硫化物连接作为安全捕获连接子。该接头对酸性和碱性条件都非常稳定，并且可以在固体载体上进行转化。此外，通过将其转化为亚砜后进行Pummerer重排，其裂解是容易的。

  DOI：

  10.1021/ol049120s

文献信息

• Anhydrous proton conduction in self-assembled and disassembled ionic molecules
  作者：Avneesh Kumar、Wojciech Pisula、Christoph Sieber、Markus Klapper、Klaus Müllen

  DOI：10.1039/c8ta00390d

  日期：——

  to investigate anhydrous ionic (proton) conduction and related activation energy (Ea). For this purpose, organic proton conductors are designed in such a way that self-assembly of the molecules can occur via non-covalent interactions giving rise to an organized solid state in which ionic groups are held together via a network of hydrogen bonds. A new class of anhydrous ionic conductors with hydrophobic

  在基于聚合物的离子导体中，电导率由于链迁移率低而受到抑制，因此必须设计一种分子系统，其中离子基团可以随温度而动员和固定，以允许离子自由移动以及以低能量屏障的受控方式。在本文中，我们报告了一种创新的方法，可以结合功能化分子的自组装和拆卸概念来研究无水离子（质子）传导和相关活化能（E a）。为此，以如下方式设计有机质子导体：分子的自组装可以通过非共价相互作用发生，从而产生将离子基团保持在一起的有组织的固态通过氢键网络。为燃料电池应用研究了一种新型的具有疏水性和亲水性对应物的无水离子导体，分别是烷基链和膦酸基团。这些离子分子的最高无水质子电导率在140°C时高达10 -2 S cm -1。这些材料的热重分析表明，它们在高达190°C的温度下具有稳定性，因此具有在高温下运行的能力。
• 具有圆偏振发光的化合物
  申请人：香港科技大学

  公开号：CN111196834B

  公开（公告）日：2021-12-28

  本主题涉及具有聚集诱导发光(AIE)特征的荧光化合物。该化合物可以是棒状手性发光体，其一端带有手性部分，另一端带有脂肪族长链。该化合物在聚集状态下发射圆偏振光或发光(CPL)。例如，当分散在溶液中时，该化合物不显示出光学信号，但是在聚集状态下显示可调的CPL信号。
• Tuning the thermotropic properties of liquid crystalline p-substituted aroylhydrazones
  作者：Hemant Kumar Singh、Sachin Kumar Singh、Rajib Nandi、Madan Kumar Singh、Vijay Kumar、Ranjan K. Singh、D. S. Shankar Rao、S. Krishna Prasad、Bachcha Singh

  DOI：10.1039/c5ra06620d

  日期：——

  Lamellar smectic A to columnar mesophase crossover is observed in p-substituted aroylhydrazones by variation of the alkoxy chain density at peripherals.

  通过改变周边烷氧链密度，在p-取代芳酰肼中观察到片层烟酸A到柱状介晶相的交叉。
• Discotic metallomesogens: mesophase crossover of columnar rectangular to hexagonal arrangements in bis(hydrazinato)nickel(II) complexes
  作者：Chung K. Lai、Chun-hsien Tsai、Yung-shyen Pang

  DOI：10.1039/a800657a

  日期：——

  Three series ofN-(3,4-dialkoxybenzylidene)-N′-(3′,4′,5′-trialkoxybenzoyl)hydrazine and their nickel(ii) complexes, bis[N-(3,4-dialkoxybenzylidene)-N′-(3′,4′,5′-trialkoxybenzoyl)hydrazinato]nickel(ii), were prepared and characterized. The mesomorphic properties of these disc-like compounds were also studied in terms of liquid crystallinity. The orange nickel(ii) complexes with ten soft alkoxy side chains exhibited columnar disordered mesophases, which were characterized based on DSC analysis and optical polarized microscopy. Nickel complexes with shorter side chains (n=5–8) displayed a monotropic columnar rectangular disordered (Colrd) phase; however, complexes with longer side chains showed monotropic (n=10) and enantiotropic (n=12, 14) columnar hexagonal disordered (Colhd) phases. Similar nickel complexes (n=14) with eight side chains exhibited a columnar hexagonal phase, whereas complexes (n=14) with six side chains formed crystalline phases. The structures of these columnar disordered phases were confirmed by X-ray powder diffraction. XRD data indicated that mesophase crossover from columnar rectangular (Colr) to hexagonal arrangements (Colh) was observed with increasing side chain lengths.

  合成了三种系列的N-(3,4-二烷氧基亚苄基)-N′-(3′,4′,5′-三烷氧基苯甲酰)酰肼及其镍(II)配合物,[N-(3,4-二烷氧基亚苄基)-N′-(3′,4′,5′-三烷氧基苯甲酰)酰氨基]合镍(II),并对化合物进行了表征。我们还研究了这些类圆盘状化合物的液晶特性。具有十个柔软烷氧基侧链的橙色镍(II)配合物表现出柱状无序液晶相,这一特性通过DSC分析和光学偏振显微镜得到了表征。含有较短侧链(n=5–8)的镍配合物呈现出单变型柱状矩形无序(Colrd)相;然而,具有更长侧链的配合物呈现出单变型(n=10)和同变型(n=12, 14)柱状六方无序(Colhd)相。类似镍配合物(n=14)具有8个侧链时出现柱状六方相,而6个侧链时则形成晶态相。这些柱状无序相的结构通过X射线粉末衍射得到了确认。XRD数据显示,随着侧链长度的增加,液晶相从柱状矩形(Colr)转变为六方排列(Colh)。
• Synthesis, mesomorphism, photophysics and device performance of liquid-crystalline pincer complexes of gold(<scp>iii</scp>)
  作者：Rachel R. Parker、Denghui Liu、Xiankang Yu、Adrian C. Whitwood、Weiguo Zhu、J. A. Gareth Williams、Yafei Wang、Jason M. Lynam、Duncan W. Bruce

  DOI：10.1039/d0tc04839a

  日期：——

  the condensed phase. Solution NMR studies show a preferred orientation for self-association, consistent with structural parameters in the liquid crystal phase obtained by X-ray methods. While the pattern of substitution of the phenylacetylide has no discernible effect on the photophysics, when two alkoxy chains are attached to the pincer ligands, photoluminescence quantum yields (PLQY) of around 3% are

  发光金（III）也带有苯基乙酰胺配体的2,6-二苯基吡啶的螯合剂的络合物在钳子和苯乙炔化物上均已被修饰以赋予液晶性质，大多数络合物在缩合相中显示出柱状六方相。溶液NMR研究表明自缔合的优选取向与通过X射线方法获得的液晶相中的结构参数一致。尽管苯乙炔化物的取代模式对光物理没有明显影响，但是当两个烷氧基链连接到钳形配体时，发现的光致发光量子产率（PLQY）约为3％，而当四个烷氧基链连接时，PLQY会增加明显达到36％。来自计算化学的见解表明，烷氧基供体基团的引入提高了基于钳子的HOMO-1轨道的能量，同时伴随着LUMO←HOMO-1过渡能的降低，这与实验观察到的红移一致。使用溶液处理方法将金络合物制成OLED器件，然后将其掺入5％的发光层中，从而使外部量子效率高达7.14％，该值与文献中相关络合物的性能相当。