10516-71-9

• 常用中文名：3-(3-甲氧基苯基)丙酸
• 常用英文名：3-(3-Methoxyphenyl)propanoic acid
• CAS号：10516-71-9
• 分子式：C₁₀H₁₂O₃
• 分子量：180.201
• 相关类别： 天然产物 其他
• 发布时间：2018-03-27 08:00:00
• 更新时间：2024-01-09 19:40:24
• 3-(3-Methoxyphenyl)propionic acid 是一种人体自然代谢的有机酸,在尿液中排泄。

名称

• 中文名: 3-(3-甲氧基苯基)丙酸
• 英文名: 3-(3-Methoxyphenyl)propionic acid
• 中文别名: 3-(3-甲氧基苯基丙酸); 间甲氧基-Β-苯丙酸
• 英文别名: EINECS 234-049-6; Benzenepropanoic acid, 3-methoxy-; 3-(3-Methoxyphenyl)propanoic acid; MFCD00014027; 3-(3-methoxyphenyl)propionic acid

物化性质

• 密度: 1.1±0.1 g/cm3
• 沸点: 318.0±17.0 °C at 760 mmHg
• 熔点: 43-45 °C(lit.)
• 分子式: C₁₀H₁₂O₃
• 分子量: 180.201
• 闪点: 125.6±14.4 °C
• 精确质量: 180.078644
• PSA: 46.53000
• LogP: 1.75
• 外观性状: 白色晶体
• 蒸汽压: 0.0±0.7 mmHg at 25°C
• 折射率: 1.531
• 储存条件:

  密封于阴凉干燥处。

• 稳定性:

  遵照规格使用和储存则不会分解。

• 分子结构:

  1、 摩尔折射率：48.67

  2、 摩尔体积（cm³/mol）：157.3

  3、 等张比容（90.2K）：402.1

  4、 表面张力（dyne/cm）：42.6

  5、 极化率（10^-24cm³）：19.29

• 计算化学:

  1.疏水参数计算参考值（XlogP）:无

  2.氢键供体数量:1

  3.氢键受体数量:3

  4.可旋转化学键数量:4

  5.互变异构体数量:无

  6.拓扑分子极性表面积46.5

  7.重原子数量:13

  8.表面电荷:0

  9.复杂度:168

  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：白色-浅棕色固体

  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）：43-45

  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

生物活性

• 描述: 3-(3-Methoxyphenyl)propionic acid 是一种人体自然代谢的有机酸,在尿液中排泄。
• 相关类别:
  研究领域 >> 代谢疾病
  天然产物 >> 其他
• 靶点:

  Human Endogenous Metabolite

• 参考文献:

  [1]. Guneral F, et al. Age-related reference values for urinary organic acids in a healthy Turkish pediatric population. Clin Chem. 1994 Jun;40(6):862-6.

MSDS

Material Safety Data Sheet Section1. Identification of the substance Product Name: 3-(3-Methoxyphenyl)propionic acid Synonyms: Section2. Hazards identification Harmful by inhalation, in contact with skin, and if swallowed. Section3. Composition/information on ingredients. Ingredient name:3-(3-Methoxyphenyl)propionic acid CAS number:10516-71-9 Section4. First aid measures Skin contact:Immediately wash skin with copious amounts of water for at least 15 minutes while removing 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. Ingestion:Wash out mouth with copious amounts of water for at least 15 minutes. Seek medical attention. 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. Store in closed vessels. Storage: 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 Appearance:Not specified Boiling point:No data No data Melting point: Flash point:No data Density:No data Molecular formula:C10H12O3 Molecular weight:180.2 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

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

• 个人防护装备: Eyeshields;Gloves;type N95 (US);type P1 (EN143) respirator filter
• 危害码 (欧洲): Xi
• 风险声明 (欧洲): 36/37/38
• 安全声明 (欧洲): S26-S36/37/39
• 危险品运输编码: NONH for all modes of transport
• WGK德国: 3
• 海关编码: 2918990090

合成路线

6099-04-3 ~98% 10516-71-9

文献：Belletire, J. L.; Fremont, S. L. Tetrahedron Letters, 1986 , vol. 27, # 2 p. 127 - 130

591-31-1 ~% 10516-71-9

文献：Journal of Organic Chemistry, , vol. 54, # 18 p. 4298 - 4301

874-98-6 ~% 10516-71-9

文献：Journal of Organic Chemistry, , vol. 71, # 12 p. 4516 - 4520

621-54-5 77-78-1 ~% 10516-71-9

文献：Journal of the American Chemical Society, , vol. 71, p. 1092,1095 Journal of the American Chemical Society, , vol. 71, p. 3523,3527

14755-02-3 ~% 10516-71-9

文献：Chemische Berichte, , vol. 15, p. 2055

上下游产品

上游产品  6
6099-04-3 591-31-1 874-98-6 621-54-5
77-78-1 14755-02-3
下游产品  10
34985-41-6 5111-70-6 3470-50-6 3470-49-3
40138-66-7 18655-52-2 24743-11-1 5309-19-3
6968-35-0 61389-68-2

海关

海关编码	2918990090
中文概述	2918990090. 其他含其他附加含氧基羧酸（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:13.0%. 监管条件:无. 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
Summary	2918990090. other carboxylic acids with additional oxygen function and their anhydrides, halides, peroxides and peroxyacids; their halogenated, sulphonated, nitrated or nitrosated derivatives. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:30.0%