6833-47-2

• 常用中文名：反-4-乙基环己烷甲酸
• 常用英文名：4-ethyl Hexahydrobenzoic Acid
• CAS号：6833-47-2
• 分子式：C₉H₁₆O₂
• 分子量：156.222
• 发布时间：2018-06-13 17:39:16
• 更新时间：2024-01-13 22:40:01

名称

• 中文名: 反式-4-乙基环己烷甲酸
• 英文名: trans-4-Ethylcyclohexanecarboxylic Acid
• 中文别名: 反式对乙基环己基甲酸; 对乙基环己烷甲酸; 反-4-乙基环己羧酸; 反-4-乙基环己烷甲酸
• 英文别名: Cyclohexanecarboxylic acid, 4-ethyl-; MFCD01076323; 4-trans-ethyl cyclohexane carboxylic acid; Cyclohexanecarboxylic acid, 4-ethyl-, trans-; 4-ethyl Hexahydrobenzoic Acid; 4-Ethylcyclohexanecarboxylic acid; trans-4-Ethylcyclohexanecarboxylic acid

物化性质

• 密度: 1.0±0.1 g/cm3
• 沸点: 252.5±8.0 °C at 760 mmHg
• 熔点: 48-51°C
• 分子式: C₉H₁₆O₂
• 分子量: 156.222
• 闪点: 120.0±13.1 °C
• 精确质量: 156.115036
• PSA: 37.30000
• LogP: 2.80
• 蒸汽压: 0.0±1.1 mmHg at 25°C
• 折射率: 1.464
• 储存条件: 室温，密封，干燥
• 计算化学:

  1.疏水参数计算参考值（XlogP）:2.7

  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.互变异构体数量:无

  6.拓扑分子极性表面积37.3

  7.重原子数量:11

  8.表面电荷:0

  9.复杂度:135

  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

MSDS

Material Safety Data Sheet Section1. Identification of the substance Trans-4-ethylcyclohexanecarboxylic acid Product Name: Synonyms: Section2. Hazards identification Harmful by inhalation, in contact with skin, and if swallowed. H315:Causes skin irritation H319:Causes serious eye irritation H335:May cause respiratory irritation P261:Avoid breathing dust/fume/gas/mist/vapours/spray Wear protective gloves/protective clothing/eye protection/face protection P280: P305+P351+P338: IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses if present and easy to do – continue rinsing P304+P340:IF INHALED: Remove victim to fresh air and keep at rest in a position comfortable for breathing P405:Store locked up Section3. Composition/information on ingredients. Trans-4-ethylcyclohexanecarboxylic acid Ingredient name: CAS number:6833-47-2 Section4. First aid measures Immediately wash skin with copious amounts of water for at least 15 minutes while removing Skin contact: contaminated clothing and shoes. If irritation persists, seek medical attention. Eye contact:Immediately wash skin with copious amounts of water for at least 15 minutes. Assure adequate flushing of the eyes by separating the eyelids with fingers. If irritation persists, seek medical attention. Inhalation:Remove to fresh air. In severe cases or if symptoms persist, seek medical attention. Wash out mouth with copious amounts of water for at least 15 minutes. Seek medical attention. Ingestion: Section5. Fire fighting measures In the event of a fire involving this material, alone or in combination with other materials, use dry powder or carbon dioxide extinguishers. Protective clothing and self-contained breathing apparatus should be worn. Section6. Accidental release measures Personal precautions: Wear suitable personal protective equipment which performs satisfactorily and meets local/state/national standards. Respiratory precaution:Wear approved mask/respirator Hand precaution:Wear suitable gloves/gauntlets Skin protection:Wear suitable protective clothing Eye protection:Wear suitable eye protection Methods for cleaning up: Mix with sand or similar inert absorbent material, sweep up and keep in a tightly closed container for disposal. See section 12. Environmental precautions: Do not allow material to enter drains or water courses. Section7. Handling and storage Handling:This product should be handled only by, or under the close supervision of, those properly qualified in the handling and use of potentially hazardous chemicals, who should take into account the fire, health and chemical hazard data given on this sheet. Storage:Store in closed vessels. Section8. Exposure Controls / Personal protection Engineering Controls: Use only in a chemical fume hood. Personal protective equipment: Wear laboratory clothing, chemical-resistant gloves and safety goggles. General hydiene measures: Wash thoroughly after handling. Wash contaminated clothing before reuse. Section9. Physical and chemical properties Not specified Appearance: Boiling point:No data Melting point:No data Flash point:No data Density:No data Molecular formula:C9H16O2 Molecular weight:156.2 Section10. Stability and reactivity Conditions to avoid: Heat, flames and sparks. Materials to avoid: Oxidizing agents. Possible hazardous combustion products: Carbon monoxide. Section11. Toxicological information No data. Section12. Ecological information No data. Section13. Disposal consideration Arrange disposal as special waste, by licensed disposal company, in consultation with local waste disposal authority, in accordance with national and regional regulations. Section14. Transportation information Non-harzardous for air and ground transportation. Section15. Regulatory information No chemicals in this material are subject to the reporting requirements of SARA Title III, Section 302, or have known CAS numbers that exceed the threshold reporting levels established by SARA Title III, Section 313. SECTION 16 - ADDITIONAL INFORMATION N/A

安全

• 危害码 (欧洲): Xn
• 风险声明 (欧洲): R36/37/38
• 安全声明 (欧洲): S26-S36/37/39
• 海关编码: 2916209090

合成路线

619-64-7 ~% 6833-47-2 6833-62-1

文献：Proceedings of the Koninklijke Nederlandse Akademie van Wetenschappen, Series B: Physical Sciences, , vol. 62, p. 147

619-64-7 ~% 6833-47-2

文献：Journal of Medicinal Chemistry, , vol. 32, # 7 p. 1436 - 1441

828271-40-5 ~% 6833-47-2 6833-62-1

文献：Journal of Medicinal Chemistry, , vol. 32, # 7 p. 1436 - 1441

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海关

海关编码	2916209090
中文概述	2916209090 其他（环烷、环烯、环萜烯）一元羧酸（包括酸酐、酰卤化物，过氧化物和过氧酸及该税号的衍生物）. 增值税率:17.0% 退税率:9.0% 监管条件:AB(入境货物通关单,出境货物通关单) 最惠国关税:6.5% 普通关税:30.0%
申报要素	品名, 成分含量, 用途, 丙烯酸、丙烯酸盐或酯应报明包装
监管条件	A.入境货物通关单 B.出境货物通关单
检验检疫	R.进口食品卫生监督检验 S.出口食品卫生监督检验 M.进口商品检验 N.出口商品检验
Summary	2916209090 other cyclanic, cyclenic or cyclotherpenic monocarboxylic acids, their anhydrides, halides, peroxides, peroxyacids and their derivatives VAT:17.0% Tax rebate rate:9.0% Supervision conditions:AB(certificate of inspection for goods inward,certificate of inspection for goods outward) MFN tariff:6.5% General tariff:30.0%