4-十六烷氧基苯甲酸 | 15872-48-7

• 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: 4-十六烷氧基苯甲酸
• 英文名称: 4-Hexadecyloxy-benzoic acid
• 英文别名: 4-Hexadecyloxybenzoic acid；4-hexadecoxybenzoic acid
• CAS: 15872-48-7
• 化学式: C₂₃H₃₈O₃
• mdl: MFCD00002544
• 分子量: 362.553
• InChiKey: GAQCVRTXIAGNEM-UHFFFAOYSA-N

物化性质

• 熔点：
  132 °C
• 沸点：
  454.13°C (rough estimate)
• 密度：
  0.9775 (rough estimate)

计算性质

• 辛醇/水分配系数(LogP)：
  9.3
• 重原子数：
  26
• 可旋转键数：
  17
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.695
• 拓扑面积：
  46.5
• 氢给体数：
  1
• 氢受体数：
  3

安全信息

• 安全说明：
  S24/25

SDS

Name:	4-Hexadecyloxybenzoic acid 98% Material Safety Data Sheet
Synonym:	Non
CAS:	15872-48-7

Section 1 - Chemical Product MSDS Name:4-Hexadecyloxybenzoic acid 98% Material Safety Data Sheet
Synonym:Non

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
15872-48-7	4-Hexadecyloxybenzoic acid, 98%	98%	unlisted

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.
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.

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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 immediately.
Skin:
Get medical aid. Flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes.
Ingestion:
If victim is conscious and alert, give 2-4 cupfuls of milk or water.
Get medical aid immediately.
Inhalation:
Get medical aid immediately. Remove from exposure and move to fresh air immediately. If not breathing, give artificial respiration. If breathing is difficult, give oxygen.
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.
Extinguishing Media:
Use water spray, dry chemical, carbon dioxide, or chemical 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.

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Section 7 - HANDLING and STORAGE
Handling:
Wash thoroughly after handling. Use with adequate ventilation. Avoid contact with skin and eyes. Avoid ingestion and inhalation.
Storage:
Store in a cool, dry place. Store in a tightly closed container.

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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 process enclosure, local exhaust ventilation, or other engineering controls to control airborne levels.
Exposure Limits CAS# 15872-48-7: 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: Solid
Color: white
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 132 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: C23H38O3
Molecular Weight: 362.54

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Stable under normal temperatures and pressures.
Conditions to Avoid:
None reported.
Incompatibilities with Other Materials:
Strong oxidizing agents.
Hazardous Decomposition Products:
Carbon monoxide, carbon dioxide.
Hazardous Polymerization: Has not been reported.

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 15872-48-7 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
4-Hexadecyloxybenzoic acid, 98% - 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.
WGK (Water Danger/Protection)
CAS# 15872-48-7: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 15872-48-7 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 15872-48-7 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：

  4-十六烷氧基苯甲酸 在 吡啶 、 氯化亚砜 作用下， 生成 quinolin-8-yl 4-(hexadecyloxy)benzoate
  参考文献：
  名称：

  外推法测定非介晶化合物的潜在介晶行为

  摘要：

  8-(4'-n-烷氧基苯甲酰氧基) 喹啉的同源系列是通过既定方法合成的 [5,6]。通过光学显微镜评估，即使在单向性条件下，也没有发现任何同系物表现出介晶行为。然后，将每个同系物 (B) 与液晶组分 (A) 混合，并通过光学显微镜研究二元系统。确定并绘制二元混合物的固体-介晶或各向同性-向列转变温度，以获得转变温度与组分 (A) 百分比组成的相图。向列-各向同性转变曲线外推至组分 (A) (100%B) 的零摩尔百分比，以确定每个非介晶同系物的潜在转变温度 (LTT)。绘制每个同系物的正烷基链中的碳原子数与 LTT 的关系并获得相图。各向同性-向列转变曲线的正常行为类似于典型的线虫同源系列的曲线，包括其相图中的奇偶效应。如果应用合适的条件，该方法可用于确定非介晶物质可以显示介晶行为的可能温度。此外，从介晶-各向同性转变曲线校正同系物的 LTT 也很有用。如果应用合适的条件，该方法可用于确定

  DOI：

  10.1080/15421406.2011.604590
• 作为产物：
  描述：

  溴代十六烷 在 氢氧化钾 、 potassium carbonate 作用下， 以 乙醇 、 乙腈 为溶剂， 生成 4-十六烷氧基苯甲酸
  参考文献：
  名称：

  Rodlike metallomesogens containing nickel(ii), palladium(ii) and copper(ii) based on novel enaminoketonato ligands

  摘要：

  合成了几种新的烯胺酮介晶，并与各种金属盐配合，得到了多种新型含金属棒状液晶。通过偏光显微镜（POM）、差示扫描量热法（DSC）和小角X射线散射（SAXS）对介晶相进行了表征。自由配体显示出向列相和近晶A相，而NiII和PdII配合物产生近晶C相和向列相，顺磁性CuII介晶仅在狭窄的温度范围内形成向列相。后者的磁性行为通过电子顺磁共振（EPR）和磁化率（SQUID）测量进行了研究。

  DOI：

  10.1039/b316731c

文献信息

• Synthesis, characterization, and mesomorphic investigations of diester-substituted salicylaldimines and their copper (II) complexes
  作者：Sachin Kumar Singh、Madan Kumar Singh、Hemant Kumar Singh、Bachcha Singh

  DOI：10.1080/15421406.2015.1044196

  日期：2016.1.2

  ABSTRACT A novel homologous series of N-[4-[4′-n-alkoxy)benzoyloxy-2-hydroxybenzylidene)-4-carbethoxy anilines, H2n+1CnOC6H4C(O)OC6H3(OH)C(H)˭NC6H4COOC2H5 (n = 6, 8, 10, 12, 14, 16) and their copper(II) complexes have been synthesized. All these compounds have been characterized by suitable spectroscopic techniques. The mesomorphic properties of these compounds were investigated by differential scanning calorimetry

  摘要 N-[4-[4'-n-烷氧基)苯甲酰氧基-2-羟基亚苄基)-4-甲氧基苯胺，H2n+1CnOC6H4C(O)OC6H3(OH)C(H)˭NC6H4COOC2H5 (n = 6, 8, 10, 12, 14, 16) 及其铜 (II) 络合物已被合成。所有这些化合物均已通过合适的光谱技术表征。通过差示扫描量热法 (DSC) 和偏光显微镜 (POM) 研究了这些化合物的介晶性质。这些配体表现出广泛的对映性近晶 A 和向列相，这由它们在偏光显微镜下的典型光学结构所证实。配体的方形平面铜 (II) 配合物在较高温度下仅显示各向同性相，未观察到介晶性质。
• Metallomesogens by ligand design
  作者：Richard W. Date、Eva Fernandez Iglesias、Kathryn E. Rowe、James M. Elliott、Duncan W. Bruce

  DOI：10.1039/b212610a

  日期：——

  In this Perspective, some of the basic principles of ligand design will be described as they apply to the synthesis of metal complexes with liquid crystal properties. Liquid crystal properties of metal complexes are a delicate function of both ligand and metal and examples will be chosen to illustrate this statement. In particular, the effect of the metal complex moiety on the mesomorphism of a series of imine and diimine liquid crystals is described.

  在本篇展望中，将介绍配体设计的一些基本原则，这些原则适用于合成具有液晶性质的金属配合物。金属配合物的液晶性质精细地依赖于配体和金属两者，并将选择实例来说明这一论点。特别是，描述了金属配合物部分对一系列亚胺和二亚胺液晶介晶性的影响。
• 5-(Tetradecyloxy)-2-furancarboxylic acid and related hypolipidemic fatty acid-like alkyloxyarylcarboxylic acids
  作者：Roger A. Parker、Takashi Kariya、J. Martin Grisar、Vladimir Petrow

  DOI：10.1021/jm00216a009

  日期：1977.6

  5-(Tetradecyloxy)-2-furancarboxylic acid (91, RMI 14514) was found to lower blood lipids and to inhibit fatty acid synthesis with minimal effects on liver weight and liver fat content. This fatty acid-like compound represents a new class of hypolipidemic agent; it is effective in rats and monkeys. The compound resulted from discovery of hypolipidemic activity in certain beta-keto esters, postulation

  发现5-（四氢癸氧基）-2-呋喃羧酸（91，RMI 14514）可以降低血脂并抑制脂肪酸合成，对肝脏重量和肝脏脂肪含量的影响最小。这种类似脂肪酸的化合物代表了一类新的降血脂药。对大鼠和猴子有效。该化合物的产生是由于发现了某些β-酮酸酯的降血脂活性，假定和确认了相应的苯甲酸作为活性代谢物以及系统地研究了结构-活性关系。
• Effect of central linkages on mesophase behavior of imidazolium-based rod-like ionic liquid crystals
  作者：Xiaohong Cheng、Fawu Su、Rong Huang、Hongfei Gao、Marko Prehm、Carsten Tschierske

  DOI：10.1039/c2sm06854k

  日期：——

  Two series of phenylbenzylether and benzanilide based rod-like imidazolium bromides and their nonionic precursors, the 1-phenyl-1H-imidazoles have been synthesized and the influence of the number and length of the alkyl chain(s) and the structure of the linking group in the aromatic core (–CH2O–, –COO–, –CONH–) on their mesophase self-assembly in ionic liquid crystalline phases were studied by POM, DSC and XRD. Upon decreasing the length of the N-terminal chain or by enlarging the number and length of the C-terminal chains, the sequence smectic (SmA)–hexagonal columnar (Colhex)–micellar cubic (CubI/Pm3n) was found for the ether based imidazolium salts; while only SmA and Colhex phases were observed for the related amides. The influence of the polarity of the central linkages, namely –CH2O– and –CONH–, on the mesophase structure and stability is discussed and compared with related –COO– connected ILC.

  合成了两系列基于苯基苄醚和苯腈的棒状咪唑鎓溴化物及其非离子前体1-苯基-1H-咪唑，并研究了烷基链的数量和长度以及芳香核心中连接基团（–CH2O–、–COO–、–CONH–）的结构对其在离子液晶相中的介相自组装的影响，采用了偏光显微镜（POM）、差示扫描量热仪（DSC）和X射线衍射（XRD）等技术。当减少N-末端链的长度或增加C-末端链的数量和长度时，对于基于醚的咪唑鎓盐，发现了层状相（SmA）–六角柱状相（Colhex）–胶束立方相（CubI/Pm3n）的序列；而相关的酰胺仅观察到SmA和Colhex相。讨论了中心链接的极性（即– –和–CONH–）对介相结构和稳定性影响，并与相关的–COO–连接的离子液晶进行了比较。
• Synthesis and Study of Molecular Structure and Its Relation to Liquid Crystal Behavior in a Novel Azoester Series
  作者：N. G. Makwana、A. V. Doshi

  DOI：10.1080/15421406.2014.990239

  日期：2015.7.24

  A novel liquid crystal (LC) homologous series of 12 azoesters was synthesized and evaluated, and nine members of the series exhibited enantiotropically or monotropically nematogenic LC behavior. Smectogenic character is totally absent. The methoxy, tetradecyloxy, and hexadecyloxy homologues are non-liquid crystals (NLC). Textures of nematic phase are threaded, or schlieren. The solid–isotropic/nematic

  合成并评估了 12 个偶氮酯的新型液晶 (LC) 同源系列，该系列的 9 个成员表现出对映性或单向性向线生 LC 行为。完全不存在近亲性特征。甲氧基、十四烷氧基和十六烷氧基同系物是非液晶 (NLC)。向列相的纹理是螺纹或纹影。固体-各向同性/向列和 NI 或反之亦然过渡曲线以正常方式表现。NI 过渡曲线呈现奇偶效应。向列相的平均热稳定性为 113.25°C。介晶相长度范围为 21 至 35°C。向列中间相的织构和转变温度由配备加热台的光学偏光显微镜确定。分析和光谱数据证实了同系物的分子结构。将本新系列的 LC 行为与结构相似的已知系列进行比较。本系列以线虫为主，不具有近晶特性，属于中序熔融型。

表征谱图