3-Pyridinepropanoicacid, b-oxo-, methyl ester
- 中文别名：烟酰乙酸甲酯
- 中文释义：烟酰乙酸甲酯;3-氧代-3-吡啶-3-基丙酸甲酯;FEMA No. 3575;(4R)-4-methyloctanoate;(4S)-4-methyloctanoate;4-methyloctanoic acid;1\'-Biphenyl]-4,4\'-Diamine,3,3\',5,5\'-Tetramethyl-[;1\'-Biphenyl]-4,4\'-Diamine,3,3\',5,5\'-Tetramethyl-[1;4,4\'-Bi-2,6-Xylidine;4,4\'-Diamino-3,3\',5,5
- 英文别名：Methyl nicotinoylacetate;
methyl 3-oxo-3-pyridin-3-ylpropanoate
- CAS No.：54950-20-8
- 分子式：C9H9NO3
- 分子量：179.17
- 精确分子量：179.05800
- PSA：56.26000
- InChI：InChI=1/C9H9NO3/c1-13-9(12)5-8(11)7-3-2-4-10-6-7/h2-4,6H,5H2,1H3
- 分子结构式：
物化性质
- 外观与性状：
- 白色至粉红色-褐色结晶粉末
- 密度：
- 1.189 g/cm3
- 熔点：
- 34-42 °C
- 沸点：
- 283.1ºC at 760 mmHg
- 闪点：
- 125ºC
- 水溶解性：
- neglegible
- 折射率：
- 1.514
- 存储条件/存储方法：
密闭于2-8 ºC阴凉干燥环境中
- 稳定性相关：
遵照规定使用和储存则不会分解。
- 其它信息：
1. 性状：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）：34-42
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
安全信息
- 外观与性状：
- 白色至粉红色-褐色结晶粉末
- 密度：
- 1.189 g/cm3
- 熔点：
- 34-42 °C
- 沸点：
- 283.1ºC at 760 mmHg
- 闪点：
- 125ºC
- 水溶解性：
- neglegible
- 折射率：
- 1.514
- 存储条件/存储方法：
密闭于2-8 ºC阴凉干燥环境中
- 稳定性相关：
遵照规定使用和储存则不会分解。
- 其它信息：
1. 性状：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）：34-42
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
毒理性
- 生态数据：
该物质对环境可能有危害，对水体应给予特别注意。
MSDS
| Name: | Methyl nicotinoylacetate Material Safety Data Sheet |
| Synonym: | None |
| CAS: | 54950-20-8 |
Section 1 - Chemical Product MSDS Name:Methyl nicotinoylacetate Material Safety Data Sheet
Synonym:None
Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
| CAS# | Chemical Name | content | EINECS# |
| 54950-20-8 | Methylnicotinoyl acetate | 100.0 | unlisted |
Hazard Symbols: None Listed.
Risk Phrases: None Listed.
Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
The toxicological properties of this material have not been fully investigated.
Potential Health Effects
Eye:
May cause eye irritation.
Skin:
May cause skin irritation.
Ingestion:
Ingestion of large amounts may cause gastrointestinal irritation.
Inhalation:
May cause respiratory tract irritation.
Chronic:
No information found.
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 immediately.
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:
If victim is conscious and alert, give 2-4 cupfuls of milk or water.
Never give anything by mouth to an unconscious person. Get medical aid.
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:
Antidote: None reported.
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 or dry chemical.
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. Clean up spills immediately, observing precautions in the Protective Equipment section. Avoid generating dusty conditions.
Provide ventilation.
Section 7 - HANDLING and STORAGE
Handling:
Wash thoroughly after handling. Use with adequate ventilation.
Minimize dust generation and accumulation. Avoid contact with eyes, skin, and clothing. Keep container tightly closed. Avoid ingestion and inhalation.
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:
Good general ventilation should be sufficient to control airborne levels. Facilities storing or utilizing this material should be equipped with an eyewash facility and a safety shower.
Exposure Limits CAS# 54950-20-8: 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:
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: Not available.
Odor: Not available.
pH: Not available.
Vapor Pressure: Negligible
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 39 - 42 deg C
Autoignition Temperature: Not available.
Flash Point: Not available.
Explosion Limits, lower: N/A
Explosion Limits, upper: N/A
Decomposition Temperature:
Solubility in water: neglegible in water
Specific Gravity/Density:
Molecular Formula:
Molecular Weight: 179.17
Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Stable under normal temperatures and pressures.
Conditions to Avoid:
High temperatures.
Incompatibilities with Other Materials:
Strong oxidizing agents, acids, bases.
Hazardous Decomposition Products:
Nitrogen oxides, carbon monoxide, carbon dioxide.
Hazardous Polymerization: Has not been reported
Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 54950-20-8 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
Methylnicotinoyl acetate - Not listed by ACGIH, IARC, or NTP.
Section 12 - ECOLOGICAL INFORMATION
Other No information available.
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: Not available.
Risk Phrases:
Safety Phrases:
S 24/25 Avoid contact with skin and eyes.
WGK (Water Danger/Protection)
CAS# 54950-20-8: No information available.
Canada
CAS# 54950-20-8 is listed on Canada's NDSL List.
CAS# 54950-20-8 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 54950-20-8 is listed on the TSCA inventory.
SECTION 16 - ADDITIONAL INFORMATION
N/A
海关数据
中国海关编码：2933399090
- 概述：
- 2933399090. 其他结构含非稠合吡啶环的化合物. 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, 乌洛托品请注明外观, 6－己内酰胺请注明外观, 签约日期
- 摘要/Summary：
- 2933399090. other compounds containing an unfused pyridine ring (whether or not hydrogenated) in the structure. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:20.0%
分子结构与计算化学数据
分子结构数据
1、 摩尔折射率：45.41
2、 摩尔体积（m3/mol）：150.6
3、 等张比容（90.2K）：390.9
4、 表面张力（dyne/cm）：45.2
5、 极化率（10-24cm3）：18.00
计算化学数据
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:4
4.可旋转化学键数量:4
5.互变异构体数量:3
6.拓扑分子极性表面积56.3
7.重原子数量:13
8.表面电荷:0
9.复杂度:203
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
