2689-68-1

• 常用中文名：4-氧四氢噻酚-3-羧酸甲酯
• 常用英文名：4-Carbomethoxytetrahydro-3-thiophenone
• CAS号：2689-68-1
• 分子式：C₆H₈O₃S
• 分子量：160.191
• 相关类别： 医药中间体 杂环化合物 噻吩类化合物
• 发布时间：2018-02-21 08:00:00
• 更新时间：2024-01-04 09:25:30

名称

• 中文名: 4-氧四氢噻酚-3-羧酸甲酯
• 英文名: methyl 4-oxotetrahydrothiophene-3-carboxylate
• 中文别名: 4-氧代四氢噻酚-3-羧酸甲酯
• 英文别名: methyl tetrahydro-4-oxo-3-thenoate; 4-CARBOMETHOXYTETRAHYDRO-3-THIOPHENE; Methyl 4-oxotetrahydrothiophene-3-carboxylate; Methyl4-oxotetrahydrothiophene-3-carboxylate; 3-oxo-4-methoxycarbonyltetrahydrothiophene; methyl 4-keto-tetrahydrothiophene-3-carboxylate; methyl 4-oxo-tetrahydro-thiophene-3-carboxylate; Methyl 4-oxotetrahydro-3-thiophenecarboxylate; Methyl tetrahydro-4-oxo-3-thiophenecarboxylate; 4-Carbomethoxytetrahydro-3-thiophenone; 4-carbomethoxy-2,3,4,5-tetrahydro-3-thiophenone; Methyl 3-oxotetrahydrothiophene-4-carboxylate; 3-Thiophenecarboxylic acid, tetrahydro-4-oxo-, methyl ester; Methyl 4-oxotetrahydrothiophene-3-carboxylate,Tech.; 4-oxo-tetrahydro-thiophene-3-carboxylic acid methyl ester; METHYL 3-OXOTETRAHYDROTHIOPHENE4-CARBOXYLATE; tetrahydro-4-oxo-3-thiophenecarboxylicacimethylester; methyl 4-oxo-2,3,4,5-tetrahydrothiophene-3-carboxylate

物化性质

• 密度: 1.3±0.1 g/cm3
• 沸点: 248.4±40.0 °C at 760 mmHg
• 熔点: 38-41ºC
• 分子式: C₆H₈O₃S
• 分子量: 160.191
• 闪点: 116.7±15.4 °C
• 精确质量: 160.019409
• PSA: 68.67000
• LogP: -0.10
• 外观性状: 淡黄色至黄色结晶粉末
• 蒸汽压: 0.0±0.5 mmHg at 25°C
• 折射率: 1.528
• 储存条件: 2~8℃
• 计算化学:

  1.疏水参数计算参考值（XlogP）:0.5

  2.氢键供体数量:0

  3.氢键受体数量:4

  4.可旋转化学键数量:2

  5.互变异构体数量:5

  6.拓扑分子极性表面积:68.7

  7.重原子数量:10

  8.表面电荷:0

  9.复杂度:166

  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:1

  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

Name: Methyl 4-oxotetrahydrothiophene-3-carboxylate 95+% Material Safety Data Sheet Synonym: Methyl tetrahydro-4-oxo-3-thenoat CAS: 2689-68-1 Section 1 - Chemical Product MSDS Name:Methyl 4-oxotetrahydrothiophene-3-carboxylate 95+% Material Safety Data Sheet Synonym:Methyl tetrahydro-4-oxo-3-thenoat Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS CAS# Chemical Name content EINECS# 2689-68-1 Methyl 4-oxotetrahydrothiophene-3-carb 95+% 220-256-9 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: Vacuum or sweep up material and place into a suitable disposal 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# 2689-68-1: 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: Solid Color: colorless Odor: pungent odor pH: Not available. Vapor Pressure: Not available. Viscosity: Not available. Boiling Point: 95 deg C @3.5mmHg 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: C6H8O3S Molecular Weight: 160 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, oxides of sulfur, carbon dioxide. Hazardous Polymerization: Has not been reported Section 11 - TOXICOLOGICAL INFORMATION RTECS#: CAS# 2689-68-1 unlisted. LD50/LC50: Not available. Carcinogenicity: Methyl 4-oxotetrahydrothiophene-3-carboxylate - 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# 2689-68-1: No information available. Canada CAS# 2689-68-1 is listed on Canada's DSL List. CAS# 2689-68-1 is not listed on Canada's Ingredient Disclosure List. US FEDERAL TSCA CAS# 2689-68-1 is listed on the TSCA inventory. SECTION 16 - ADDITIONAL INFORMATION N/A

安全

• 危害码 (欧洲): Xi: Irritant;
• 风险声明 (欧洲): R36/37/38
• 安全声明 (欧洲): 26-37/39
• 海关编码: 2934999090

合成路线

7400-45-5 ~37% 2689-68-1

文献：LAILA NUTRACEUTICALS Patent: US2010/68178 A1, 2010 ; Location in patent: Page/Page column 17 ;

7400-45-5 ~52% 2689-69-2 2689-68-1

文献：MENARINI INTERNATIONAL OPERATIONS LUXEMBOURG S.A. Patent: WO2006/97449 A1, 2006 ; Location in patent: Page/Page column 24-25 ;

292638-85-8 ~46% 2689-68-1

文献：ELI LILLY AND COMPANY Patent: WO2004/94400 A2, 2004 ; Location in patent: Page 41 ; WO 2004/094400 A2

2365-48-2 292638-85-8 ~40% 2689-69-2 2689-68-1

文献：Liu, Hsing-Jang; Ngooi, Teng Ko Canadian Journal of Chemistry, 1982 , vol. 60, p. 437 - 439

上下游产品

上游产品  3
7400-45-5 292638-85-8 2365-48-2
下游产品  10
39978-14-8 155251-30-2 1003-04-9 121023-57-2
74901-71-6 65369-21-3 53826-78-1 58371-22-5
59681-45-7 59681-54-8

海关

海关编码	2934999090
中文概述	2934999090. 其他杂环化合物. 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:20.0%
申报要素	品名, 成分含量, 用途
Summary	2934999090. other heterocyclic compounds. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:20.0%