79887-12-0

• 常用中文名：4-庚基苯乙炔
• 常用英文名：1-ethynyl-4-heptylbenzene
• CAS号：79887-12-0
• 分子式：C₁₅H₂₀
• 分子量：200.31900
• 发布时间：2018-06-12 09:52:13
• 更新时间：2024-01-09 12:21:28

名称

• 中文名: 4-庚基苯乙炔
• 英文名: 1-ethynyl-4-heptylbenzene
• 中文别名: 1-乙炔-4-庚基苯
• 英文别名: MFCD00173882; 4-heptylphenylacetylene; p-n-heptylphenylacetylene; 4-n-Heptylphenylacetylene

物化性质

• 密度: 0.9 g/cm3
• 沸点: 281.5ºC at 760 mmHg
• 分子式: C₁₅H₂₀
• 分子量: 200.31900
• 精确质量: 200.15700
• LogP: 4.18080
• 折射率: 1.507
• 储存条件:

  存放在密封容器内，并放在阴凉，干燥处。储存的地方必须远离氧化剂，避光2-10ºC保存。

• 稳定性:

  远离氧化剂，光照，热，明火，高温，火花，静电电荷，其他点火源

• 分子结构:

  1、 摩尔折射率：66.22

  2、 摩尔体积（m³/mol）：222.3

  3、 等张比容（90.2K）：541.8

  4、 表面张力（dyne/cm）：35.2

  5、 介电常数：2.60

  6、 偶极距（10 ^-24cm ³）：

  7、 极化率：26.25

• 计算化学:

  1.疏水参数计算参考值（XlogP）:无

  2.氢键供体数量:0

  3.氢键受体数量:0

  4.可旋转化学键数量:7

  5.互变异构体数量:无

  6.拓扑分子极性表面积0

  7.重原子数量:15

  8.表面电荷:0

  9.复杂度:187

  10.同位素原子数量:0

  11.确定原子立构中心数量:0

  12.不确定原子立构中心数量:0

  13.确定化学键立构中心数量:0

  14.不确定化学键立构中心数量:0

  15.共价键单元数量:1

• 更多:

  1. 性状：无色或者黄色液体。

  2. 密度（g/mL,25/4℃）：0.9

  3. 相对蒸汽密度（g/mL,空气=1）：未确定

  4. 熔点（ºC）：未确定

  5. 沸点（ºC,常压）：未确定

  6. 沸点（ºC,5.2kPa）：未确定

  7. 折射率：未确定

  8. 闪点（ºC）：未确定

  9. 比旋光度（º）：未确定

  10. 自燃点或引燃温度（ºC）：未确定

  11. 蒸气压（kPa,25ºC）：未确定

  12. 饱和蒸气压（kPa,60ºC）：未确定

  13. 燃烧热（KJ/mol）：未确定

  14. 临界温度（ºC）：未确定

  15. 临界压力（KPa）：未确定

  16. 油水（辛醇/水）分配系数的对数值：未确定

  17. 爆炸上限（%,V/V）：未确定

  18. 爆炸下限（%,V/V）：未确定

  19. 溶解性：未确定 。

MSDS

Name: 1-Ethynyl-4-heptylbenzene 95% Material Safety Data Sheet Synonym: 4-n-Heptylphenylacetylen CAS: 79887-12-0 Section 1 - Chemical Product MSDS Name:1-Ethynyl-4-heptylbenzene 95% Material Safety Data Sheet Synonym:4-n-Heptylphenylacetylen Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS CAS# Chemical Name content EINECS# 79887-12-0 1-Ethynyl-4-heptylbenzene 95% unlisted 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. Skin: Causes skin irritation. May be harmful if absorbed through the skin. Ingestion: May cause irritation of the digestive tract. May be harmful if swallowed. Inhalation: Causes respiratory tract irritation. May be harmful if inhaled. Chronic: Not available. 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. Skin: Get medical aid. Flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes. Ingestion: Get medical aid. Wash mouth out with 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. 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. Section 6 - ACCIDENTAL RELEASE MEASURES General Information: Use proper personal protective equipment as indicated in Section 8. Spills/Leaks: Absorb spill with inert material (e.g. vermiculite, sand or earth), then place in suitable container. Section 7 - HANDLING and STORAGE Handling: Avoid breathing dust, vapor, mist, or gas. Avoid contact with skin and eyes. Storage: Store in a cool, dry place. Store in a tightly closed container. 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# 79887-12-0: Personal Protective Equipment Eyes: Not available. 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. Section 9 - PHYSICAL AND CHEMICAL PROPERTIES Physical State: Liquid Color: colorless to yellow Odor: Not available. pH: Not available. Vapor Pressure: Not available. Viscosity: Not available. Boiling Point: Not available. Freezing/Melting Point: Not available. 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: C15H20 Molecular Weight: 200 Section 10 - STABILITY AND REACTIVITY Chemical Stability: Not available. Conditions to Avoid: Incompatible materials. Incompatibilities with Other Materials: Oxidizing agents. Hazardous Decomposition Products: Carbon monoxide, carbon dioxide. Hazardous Polymerization: Has not been reported Section 11 - TOXICOLOGICAL INFORMATION RTECS#: CAS# 79887-12-0 unlisted. LD50/LC50: Not available. Carcinogenicity: 1-Ethynyl-4-heptylbenzene - 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 No information available. IMO No information available. RID/ADR No information available. 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 26 In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. S 37/39 Wear suitable gloves and eye/face protection. WGK (Water Danger/Protection) CAS# 79887-12-0: No information available. Canada None of the chemicals in this product are listed on the DSL/NDSL list. CAS# 79887-12-0 is not listed on Canada's Ingredient Disclosure List. US FEDERAL TSCA CAS# 79887-12-0 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: 通常对水是不危害的，若无政府许可，勿将材料排入周围环境。

安全

• 危害码 (欧洲): Xi: Irritant;
• 风险声明 (欧洲): R36/37/38
• 安全声明 (欧洲): 26-36/37/39-37/39
• 海关编码: 2902909090

合成路线

37593-03-6 ~% 79887-12-0

文献：Journal of Materials Chemistry, , vol. 13, # 3 p. 458 - 469

1078-71-3 ~% 79887-12-0

文献：Journal of Materials Chemistry, , vol. 13, # 3 p. 458 - 469

1374220-23-1 ~% 79887-12-0

文献：Journal of the American Chemical Society, , vol. 134, # 17 p. 7290 - 7292

131894-91-2 ~% 79887-12-0

文献：Journal of the American Chemical Society, , vol. 134, # 17 p. 7290 - 7292

上下游产品

上游产品  3
37593-03-6 1078-71-3 131894-91-2
下游产品  0

海关

海关编码	2902909090
中文概述	2902909090. 其他芳香烃. 增值税率:17.0%. 退税率:9.0%. 监管条件:无. 最惠国关税:2.0%. 普通关税:30.0%
申报要素	品名, 成分含量
Summary	2902909090 other aromatic hydrocarbons。Supervision conditions:None。VAT:17.0%。Tax rebate rate:9.0%。MFN tariff:2.0%。General tariff:30.0%