trans-4-Butylcyclohexanecarboxylic acid | 38289-28-0

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 英文名称: trans-4-Butylcyclohexanecarboxylic acid
• 英文别名: trans-4-n-butylcyclohexanecarboxylic acid；trans-e,e-4-butylcyclohexanecarboxylic acid；trans-4-n-butyl-cyclohexanecarboxylic acid；4-butyl-trans-cyclohexanecarboxylic acid；trans 4-butylcyclohexanecarboxylic acid
• CAS: 38289-28-0
• 化学式: C₁₁H₂₀O₂
• 分子量: 184.279
• InChiKey: BALGERHMIXFENA-MGCOHNPYSA-N

物化性质

• 熔点：
  37°C
• 沸点：
  287.7±8.0 °C(Predicted)
• 密度：
  0.973±0.06 g/cm3(Predicted)
• 溶解度：
  可溶于DMSO（少许）、甲醇（少许）
• 稳定性/保质期：

  常规情况下不会分解，也没有危险反应。

计算性质

• 辛醇/水分配系数(LogP)：
  3.07
• 重原子数：
  13.0
• 可旋转键数：
  4.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.91
• 拓扑面积：
  37.3
• 氢给体数：
  1.0
• 氢受体数：
  1.0

安全信息

• 危险等级：
  IRRITANT
• 安全说明：
  S26,S36/37/39
• 危险类别码：
  R36/37/38
• 海关编码：
  2916209090
• 储存条件：
  密封、阴凉、干燥保存。

SDS

trans-4-Butylcyclohexanecarboxylic Acid Revision number: 1
SAFETY DATA SHEET

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Section 1. BASE INFORMATION
Product name: trans-4-Butylcyclohexanecarboxylic Acid

Revision number: 1

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Section 2. HAZARDS IDENTIFICATION
Classification of the GHS
PHYSICAL HAZARDS Not classified
HEALTH HAZARDS
Category 2
Skin corrosion/irritation
Serious eye damage/eye irritation Category 2A
Not classified
ENVIRONMENTAL HAZARDS
GHS label elements
Pictograms or hazard symbols
Signal word Warning
Hazard statement Causes skin irritation
Causes serious eye irritation
Precautionary statements
[Prevention] Wash hands thoroughly after handling.
Wear protective gloves/eye protection/face protection.
[Response] IF IN EYES: 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.
IF ON SKIN: Gently wash with plenty of soap and water.
If skin irritation occurs: Get medical advice/attention.
Take off contaminated clothing and wash before reuse.

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Section 3. COMPOSITION/INFORMATION ON INGREDIENTS
Substance/mixture: Substance
Component(s): trans-4-Butylcyclohexanecarboxylic Acid
Percent: >99.0%(GC)(T)
CAS Number: 38289-28-0
Chemical Formula: C11H20O2

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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. Gently wash with plenty of
soap and water. If skin irritation or rash occurs: Get medical advice/attention.
trans-4-Butylcyclohexanecarboxylic Acid

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Section 4. FIRST AID MEASURES
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.
Protection of first-aiders: A rescuer should wear personal protective equipment, such as rubber gloves and air-
tight goggles.

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Section 5. FIRE-FIGHTING MEASURES
Dry chemical, foam, water spray, carbon dioxide.
Suitable extinguishing
media:
Specific methods: 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.
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
Handling
Technical measures: Handling is performed in a well ventilated place. Wear suitable protective equipment.
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.
Storage
Keep container tightly closed. Store in a cool and dark place.
Storage conditions:
Store away from incompatible materials such as oxidizing agents.
Law is followed.
Packaging material:

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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
Color: White - Almost white
Odor: No data available
pH: No data available
Melting point/freezing point:37 °C
Boiling Point/Range: No data available
Flash Point: No data available
trans-4-Butylcyclohexanecarboxylic Acid

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Section 9. PHYSICAL AND CHEMICAL PROPERTIES
Explosive limits
No data available
Lower:
Upper: No data available
No data available
Density:
Solubility: Soluble in : Methanol

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Section 10. STABILITY AND REACTIVITY
Stability: Stable under proper conditions.
Reactivity: No special reactivity has been reported.
Incompartible materials: oxidizing agents
Hazardous Decomposition Carbon monoxide, Carbon dioxide
Products:

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

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Section 12. ECOLOGICAL INFORMATION
Ecotoxicity:
Fish: No data available
Crustacea: No data available
Algae: No data available
Persistence / degradability: No data available
Bioaccumulative No data available
potential(BCF):
Mobillity in soil
log Pow: No data available
Soil adsorption (Koc): No data available
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
UN-No: Not Listed

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Section 15. REGULATORY INFORMATION
Safe management ordinance of dangerous chemical product (State Council announces on January 26,
2002): Safe use and production, the storage of a dangerous chemical, transport, loading and unloading were
prescribed.
trans-4-Butylcyclohexanecarboxylic Acid

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SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  trans-4-Butylcyclohexanecarboxylic acid 在 lithium aluminium tetrahydride 、 氯化亚砜 、 硫酸 、 氢溴酸 作用下， 以 乙醚 、 溶剂黄146 、 二甲基亚砜 为溶剂， 生成 (4-Butyl-cyclohexyl)-acetyl chloride
  参考文献：
  名称：

  Carr; Gray; McDonnell, Molecular Crystals and Liquid Crystals (1969-1991), 1982, vol. 97, # 1-4, p. 13 - 28

  摘要：

  DOI：
• 作为产物：
  描述：

  4-丁基苯甲酸 在 氢气 作用下， 生成 trans-4-Butylcyclohexanecarboxylic acid
  参考文献：
  名称：

  Liang, Jason C.; Cross, Julie O., Molecular Crystals and Liquid Crystals (1969-1991), 1986, vol. 133, p. 235 - 244

  摘要：

  DOI：

文献信息

• Iron-Catalyzed Vinylic C−H Alkylation with Alkyl Peroxides
  作者：Liang Ge、Wujun Jian、Huan Zhou、Shaowei Chen、Changqing Ye、Fei Yu、Bo Qian、Yajun Li、Hongli Bao

  DOI：10.1002/asia.201800534

  日期：2018.9.4

  are readily accessible from carboxylic acids, are utilized as general primary, secondary, and tertiary alkylating reagents for iron‐catalyzed vinylic C−H alkylation of vinyl arenes, dienes, and 1,3‐enynes. This transformation affords olefinic products in up to 98 % yield with high E/Z values. A broad range of functionalities, including carboxyl, boronic acid, methoxy, ester, amino, and halides, are

  各种易于从羧酸中获得的烷基过酸酯和烷基二酰基过氧化物可用作通用的伯，仲和叔烷基化试剂，用于铁催化的乙烯基芳烃，二烯和1,3-的乙烯基CH烷基化恩尼斯。这种转变以高的E / Z值提供了高达98％的收率的烯烃产品。可以耐受多种功能，包括羧基，硼酸，甲氧基，酯，氨基和卤化物。该协议为某些难以获得的烯烃提供了一种简便的方法，因此为现有系统提供了一种替代方案。所选天然产物衍生物的后期功能化证明了该方法的综合效用。
• N-(Cyclohexylcarbonyl)-D-phenylalanines and related compounds. A new class of oral hypoglycemic agents. 2
  作者：Hisashi Shinkai、Masahiko Nishikawa、Yusuke Sato、Koji Toi、Izumi Kumashiro、Yoshiko Seto、Mariko Fukuma、Katsuaki Dan、Shigeshi Toyoshima

  DOI：10.1021/jm00127a006

  日期：1989.7

  the decarboxyl derivative, the esters, and the amides of the phenylalanine derivatives. Thus, the structural requirements for possessing hypoglycemic activity was elucidated and a highly active compound, N-[(trans-4-isopropylcyclohexyl)carbonyl]-D-phenylalanine (13) was obtained, which showed a 20% blood glucose decrease at an oral dose of 1.6 mg/kg in fasted normal mice.

  已经合成了一系列N-（环己基羰基）-D-苯丙氨酸的类似物（5），并评估了它们的降血糖活性。研究了酰基部分的活性与三维结构之间的关系，该关系通过高分辨率1H NMR光谱学和MNDO计算来表征。还通过比较苯丙氨酸衍生物的对映异构体，脱羧衍生物，酯和酰胺的活性，研究了苯丙氨酸部分的羧基的作用。因此，阐明了具有降血糖活性的结构要求，并获得了高活性化合物N-[（反式-4-异丙基环己基）羰基] -D-苯丙氨酸（13），其口服后血糖降低了20％。禁食正常小鼠的最大剂量为1.6 mg / kg。
• Synthesis and Thermal and Photoluminescence Properties of Liquid Crystalline Polyacetylenes Containing 4-Alkanyloxyphenyl <i>trans</i>-4-Alkylcyclohexanoate Side Groups
  作者：Ching-Hua Ting、Jiun-Tai Chen、Chain-Shu Hsu

  DOI：10.1021/ma0107962

  日期：2002.2.1

  Two series of polyacetylenes containing 4-alkanyloxyphenyl trans-4-n-alkylcyclohexanoate were synthesized using [Rh(nbd)Cl]2, MoCl5, and WCl6 as initiators. Polymers 1P−3P, which contain no flexible spacer, show no mesomorphic properties due to the rigid poly(phenylacetylene) backbone. Polymers 4P−9P, which contain three or four methylene units in their spacers, exhibit both SA and Sc phases. X-ray

  以[Rh（nbd）Cl] 2，MoCl 5和WCl 6为引发剂合成了含有4-烷基氧苯基反-4-正烷基环己酸酯的两套聚乙炔。不含挠性间隔基的聚合物1P - 3P由于具有刚性的聚苯乙炔骨架，因此没有任何介晶性能。聚合物4P - 9P在其间隔基中包含三个或四个亚甲基单元，同时显示S A和S c相。X射线衍射图表明，液晶聚乙炔显示了近晶相的叉指状双层结构。聚合物4P - 9P是光致发光的，其发射波长约为500 nm。当液晶聚乙炔与聚（甲基丙烯酸甲酯）共混时，光致发光强度急剧增加。
• New (1R,4R)-2-arylidene-p-menthan-3-ones with a bridging ester group in the arylidene fragment. Synthesis and behavior in liquid-crystalline systems
  作者：V. V. Vashchenko、L. A. Kutulya、M. N. Pivnenko、N. I. Shkolnikova

  DOI：10.1023/b:rucb.0000012363.37580.30

  日期：2003.11

  (1R,4R)-2-(4-Hydroxybenzylidene)- and (1R,4R)-2-(4'-hydroxybiphenyl-4-yl)methylene-p-menthan-3-ones were synthesized by condensation of (-)-menthone with O-tetrahydropyran-2-yl derivatives of 4-hydroxybenzaldehyde and 4'-hydroxy-4-formylbiphenyl, respectively, in a DMSO-base medium followed by the removal of the protective group. The reactions of these hydroxy derivatives with 4-alkylbenzoic, 4-alkyloxybenzoic, traps-4-alkylcyclohexane-4-carboxylic, and 4'-alkylbiphenyl-4-carboxylic acids afforded three series of new chiral esters. Compounds containing the arylidene moiety with three benzene rings were found to exhibit liquid-crystalline properties. The characteristic features of these compounds are discussed based on the results of studies by polarizing microscopy, differential scanning calorimetry, and small-angle X-ray scattering. It was found that the mesomorphic compounds under study can form a smectic A mesophase, twist grain boundary mesophases (TGBA), and blue phases in a wide temperature range. Upon dissolution of certain of chiral compounds in 4'-cyano-4-pentylbiphenyl, a rather high twisting power and the thermal stabilizing effect on mesophases were observed.

  (1R,4R)-2-(4-羟基苯甲基)-和(1R,4R)-2-(4'-羟基二苯基-4-基)甲基-p-薄荷烷-3-酮是通过(-)-薄荷酮与4-羟基苯甲醛和4'-羟基-4-甲酰二苯基的O-四氢吡喃-2-基衍生物在DMSO基介质中缩合，随后去除保护基团而合成的。这些酚衍生物与4-烷基苯甲酸、4-烷氧基苯甲酸、陷阱-4-烷基环己烷-4-羧酸以及4'-烷基二苯基-4-羧酸的反应生成了三类新的手性酯。含有三苯环肉桂基结构的这些衍生物被发现具有液晶性质。基于偏光显微镜、差示扫描量热法和小角X射线散射法的研究结果，讨论了这些化合物的特征。发现研究中的介晶化合物可以在较宽的温度范围内形成一个层状A介晶相、扭曲晶界介晶相(TGBA)以及蓝相。当某些手性化合物溶解于4'-氰基-4-戊基二苯基中时，观察到较高的扭曲力和对介晶相的热稳定效应。
• Long-acting androgenic compounds and pharmaceutical compositions thereof
  申请人：——

  公开号：US04948790A1

  公开（公告）日：1990-08-14

  Long-acting androgenic compositions comprising C.sub.4 -C.sub.6 cycloalkyl carboxylic acids of testosterone and a pharmaceutically acceptable carrier medium. The ester can be dissolved in an acceptable oily medium or suspended in an aqueous medium in the form of micronised particles or in the form of milled particles.

  长效雄性激素组合物包括C.sub.4-C.sub.6环烷基羧酸睾酮酯和药用可接受载体介质。该酯可以溶解在可接受的油性介质中，或以微粉化粒子或研磨粒子的形式悬浮在水性介质中。

表征谱图