80789-75-9

• 常用中文名：1-(对甲苯基)-1-环戊羧酸
• 常用英文名：Cyclopentanecarboxylicacid, 1-(4-methylphenyl)-
• CAS号：80789-75-9
• 分子式：C₁₃H₁₆O₂
• 分子量：204.26500
• 相关类别： 化学试剂 有机试剂 脂肪酸
• 发布时间：2018-12-10 09:28:55
• 更新时间：2024-01-09 20:02:44

名称

• 中文名: 1-(对甲苯基)-1-环戊烷羧酸
• 英文名: 1-(p-tolyl)-1-cyclopentanecarboxylic acid
• 中文别名: 1-(对甲苯基)-1-环戊羧酸
• 英文别名: RARECHEM AL BO 1151; 1-(p-Tolyl)-1-cyclopentanecarboxylic acid 5GR; MFCD00044672; 1-(4-METHYLPHENYL)-1-CYCLOPENTANE CARBOXYLIC ACID; EINECS 279-556-3; 1-(p-Tolyl)-1-cyclopentanecarboxylic; 1-p-tolyl-cyclopentanecarboxylic acid; 1-(p-Tolyl)-1-cyclopentanecarboxylic acid1-(4-Methylphenyl)-1-cyclopentane carboxylic acid; 1-(4-methylphenyl)cyclopentanecarboxylic acid; 1-(p-Methylphenyl)cyclopentanecarboxylic acid

物化性质

• 密度: 1.135 g/cm3
• 沸点: 355.7ºC at 760 mmHg
• 熔点: 181-184ºC
• 分子式: C₁₃H₁₆O₂
• 分子量: 204.26500
• 闪点: 165.6ºC
• 精确质量: 204.11500
• PSA: 37.30000
• LogP: 2.89140
• 外观性状: 米色-淡灰色粉末和颗粒
• 折射率: 1.5180 (estimate)
• 储存条件:

  密闭于阴凉干燥环境中

• 稳定性:

  遵照规定使用和储存则不会分解。

• 分子结构:

  1、 摩尔折射率：58.34

  2、 摩尔体积（m³/mol）：179.8

  3、 等张比容（90.2K）：471.2

  4、 表面张力（dyne/cm）：47.1

  5、 极化率（10 ^-24cm ³）：23.12

• 计算化学:

  1、 疏水参数计算参考值（XlogP）：3.2

  2、 氢键供体数量：1

  3、 氢键受体数量：2

  4、 可旋转化学键数量：2

  5、 拓扑分子极性表面积（TPSA）：37.3

  6、 重原子数量：15

  7、 表面电荷：0

  8、 复杂度：233

  9、 同位素原子数量：0

  10、 确定原子立构中心数量：0

  11、 不确定原子立构中心数量：0

  12、 确定化学键立构中心数量：0

  13、 不确定化学键立构中心数量：0

  14、 共价键单元数量：1

• 更多:

  1. 性状：无可用

  2. 密度（g/mL,25/4℃）：无可用

  3. 相对蒸汽密度（g/mL,空气=1）：无可用

  4. 熔点（ºC）：181-184

  5. 沸点（ºC,常压）：无可用

  6. 沸点（ºC,5.2kPa）：无可用

  7. 折射率：无可用

  8. 闪点（ºC）：无可用

  9. 比旋光度（º）：无可用

  10. 自燃点或引燃温度（ºC）：无可用

  11. 蒸气压（kPa,25ºC）：无可用

  12. 饱和蒸气压（kPa,60ºC）：无可用

  13. 燃烧热（KJ/mol）：无可用

  14. 临界温度（ºC）：无可用

  15. 临界压力（KPa）：无可用

  16. 油水（辛醇/水）分配系数的对数值：无可用

  17. 爆炸上限（%,V/V）：无可用

  18. 爆炸下限（%,V/V）：无可用

  19. 溶解性：无可用

MSDS

Name: 1-(p-Tolyl)-1-cyclopentanecarboxylic acid 98% Material Safety Data Sheet Synonym: 1-(4-Methylphenyl)-1-cyclopentane carboxylic aci CAS: 80789-75-9 Section 1 - Chemical Product MSDS Name:1-(p-Tolyl)-1-cyclopentanecarboxylic acid 98% Material Safety Data Sheet Synonym:1-(4-Methylphenyl)-1-cyclopentane carboxylic aci Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS CAS# Chemical Name content EINECS# 80789-75-9 1-(p-Tolyl)-1-cyclopentanecarboxylic a 98 279-556-3 Hazard Symbols: XI Risk Phrases: 36/37/38 Section 3 - HAZARDS IDENTIFICATION EMERGENCY OVERVIEW Irritating to eyes, respiratory system and skin. 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. Inhalation: Causes respiratory tract irritation. Can produce delayed pulmonary edema. Chronic: Effects may be delayed. 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. 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 water spray, dry chemical, carbon dioxide, or appropriate foam. Section 6 - ACCIDENTAL RELEASE MEASURES General Information: Use proper personal protective equipment as indicated in Section 8. Spills/Leaks: Sweep up, then place into a suitable container for disposal. Provide ventilation. Section 7 - HANDLING and STORAGE Handling: Wash thoroughly after handling. Remove contaminated clothing and wash before reuse. Avoid contact with eyes, skin, and clothing. Avoid ingestion and inhalation. Use with adequate ventilation. Storage: Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances. 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# 80789-75-9: 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. Section 9 - PHYSICAL AND CHEMICAL PROPERTIES Physical State: Solid Color: beige grey Odor: None reported. pH: Not available. Vapor Pressure: Not available. Viscosity: Not available. Boiling Point: Not available. Freezing/Melting Point: 182.00 - 183.00 deg C Autoignition Temperature: Not applicable. Flash Point: Not applicable. Explosion Limits, lower: Not available. Explosion Limits, upper: Not available. Decomposition Temperature: Not available. Solubility in water: Not available. Specific Gravity/Density: Not available. Molecular Formula: C13H16O2 Molecular Weight: 204.27 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, excess heat, strong oxidants. Incompatibilities with Other Materials: Strong oxidizing agents. Hazardous Decomposition Products: Carbon monoxide, irritating and toxic fumes and gases, carbon dioxide. Hazardous Polymerization: Has not been reported. Section 11 - TOXICOLOGICAL INFORMATION RTECS#: CAS# 80789-75-9 unlisted. LD50/LC50: Not available. Carcinogenicity: 1-(p-Tolyl)-1-cyclopentanecarboxylic acid - Not listed by ACGIH, IARC, or NTP. Section 12 - ECOLOGICAL INFORMATION Section 13 - DISPOSAL CONSIDERATIONS Dispose of in a manner consistent with federal, state, and local regulations. 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. 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. WGK (Water Danger/Protection) CAS# 80789-75-9: No information available. Canada None of the chemicals in this product are listed on the DSL/NDSL list. CAS# 80789-75-9 is not listed on Canada's Ingredient Disclosure List. US FEDERAL TSCA CAS# 80789-75-9 is not listed on the TSCA inventory. It is for research and development use only. SECTION 16 - ADDITIONAL INFORMATION N/A

毒性和生态

生态学数据: 该物质对环境可能有危害，对水体应给予特别注意。

安全

• 危害码 (欧洲): Xi: Irritant;
• 风险声明 (欧洲): R36/37/38
• 安全声明 (欧洲): 24/25

合成路线

68983-70-0 ~55% 80789-75-9

文献：Roberts, Donald D.; Arant, Mark E. Journal of Organic Chemistry, 1994 , vol. 59, # 21 p. 6464 - 6469

2947-61-7 ~% 80789-75-9

文献：Journal of Organic Chemistry, , vol. 59, # 21 p. 6464 - 6469

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