112489-57-3 (咪唑并〔1,2-A]吡啶-3-基甲基-甲基-胺,2-Pentenoic acid,4-(phenylmethoxy)-, methyl ester, (2E,4S)-)

快速询单

结构式：

咪唑并〔1,2-A]吡啶-3-基甲基-甲基-胺MOL文件

CAS号：

112489-57-3

中文名称：

咪唑并〔1,2-A]吡啶-3-基甲基-甲基-胺

英文名称：

2-Pentenoic acid,4-(phenylmethoxy)-, methyl ester, (2E,4S)-

分子式：

C₁₃H₁₆O₃

分子量：

220.264344215393

咪唑并〔1,2-A]吡啶-3-基甲基-甲基-胺(112489-57-3)名称与标识符

名称

中文别名：

N-乙酰基-DL-环己基甘氨酸;甲基(2E,4S)-(-)-4-(苯甲氧基)戊基-2-烯酸;咪唑并〔1,2-A]吡啶-3-基甲基-甲基-胺;

英文别名：

2-Pentenoic acid,4-(phenylmethoxy)-, methyl ester, (2E,4S)-;Methyl (2E,4S)-4-(benzyloxy)-2-pentenoate;(2E,4E)-6-Oxohepta-2,4-diensaeure-methylester;(E)-(S)-[MeCH(OCH2C6H5)CHCHCO2Me];2,4-Heptadienoic acid,6-oxo-,methyl ester,(E,Z);2,4-Heptadienoic acid,6-oxo-,methyl ester,(Z,Z);methyl (2E)-(4S)-4-benzyloxypent-2-enoate;methyl (2E,4E)-6-oxohepta-2,4-dienoate;methyl 6-oxo-2(E),4(E)-heptadienoate;Methyl-6-oxo-2,4-trans,trans-heptadienoat;Methyl(2E,4S)-(-)-4-(phenylmethoxy)pent-2-enoate;Methyl(2E,4S)-(-)-4-(phenylmethoxy)pent-2-enoate,98%;SCHEMBL2351295;(S,E)-Methyl4-(benzyloxy)pent-2-enoate;methyl (E,4S)-4-phenylmethoxypent-2-enoate;112489-57-3;(S,E)-Methyl 4-(benzyloxy)pent-2-enoate;

标识符

InChIKey：

HQXFTCDXKMAFJW-FBOQAHMBSA-N

Inchi：

1S/C13H16O3/c1-11(8-9-13(14)15-2)16-10-12-6-4-3-5-7-12/h3-9,11H,10H2,1-2H3/b9-8+/t11-/m0/s1

SMILES：

O(CC1C=CC=CC=1)[C@H](/C=C/C(=O)OC)C

咪唑并〔1,2-A]吡啶-3-基甲基-甲基-胺(112489-57-3)物化性质

实验特性

LogP : 2.32090
PSA : 35.53000
折射率 : 1.511
沸点 : 311.8°Cat760mmHg
闪点 : 127.5°C
颜色与性状 : 无可用
溶解性 : 无可用
密度 : 1.055

计算特性

精确分子量 : 220.11000
氢键供体数量 : 0
氢键受体数量 : 3
可旋转化学键数量 : 6
同位素质量 : 220.109944
重原子数量 : 16
复杂度 : 229
同位素原子数量 : 0
确定原子立构中心数量 : 1
不确定原子立构中心数量 : 0
确定化学键立构中心数量 : 1
不确定化学键立构中心数量 : 0
共价键单元数量 : 1
疏水参数计算参考值（XlogP） : 2.1
表面电荷 : 0
拓扑分子极性表面积 : 35.5

咪唑并〔1,2-A]吡啶-3-基甲基-甲基-胺(112489-57-3)安全信息

储存条件：冷藏库 (+4°C)

咪唑并〔1,2-A]吡啶-3-基甲基-甲基-胺(112489-57-3)海关数据

海关编码：

2918990090

海关数据：

中国海关编码：

2918990090

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%

咪唑并〔1,2-A]吡啶-3-基甲基-甲基-胺(112489-57-3)上下游

甲基磷酰基乙酸二乙酯 (s)-2-(苄氧基)丙酸乙酯三甲基膦酰基乙酸酯乙腈苄基-2,2,2-三氯乙酰亚氨酸酯膦酰基乙酸三乙酯双(2,2,2-三氟乙基)膦酰乙酸甲酯

咪唑并〔1,2-A]吡啶-3-基甲基-甲基-胺(112489-57-3) MSDS

基础信息

Name:	Methyl(2E 4S)-(-)-4-(phenylmethoxy)pent-2-enoate Material Safety Data Sheet
Synonym:	None
CAS:	112489-57-3

Section 1 - Chemical Product ? MSDS Name:Methyl(2E 4S)-(-)-4-(phenylmethoxy)pent-2-enoate Material Safety Data Sheet
Synonym:None

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
112489-57-3	Methyl(2E,4S)-(-)-4-(phenylmethoxy)pen	100	unlisted

Hazard Symbols: XI
Risk Phrases: 36/37/38

Section 3 - HAZARDS IDENTIFICATION
? EMERGENCY OVERVIEW
Irritating to eyes, respiratory system and skin.Moisture sensitive.The toxicological properties of this material have not been fully investigated.
Potential Health Effects
Eye:
Causes eye irritation.
Skin:
Causes skin irritation.
Ingestion:
May cause gastrointestinal irritation with nausea, vomiting and diarrhea. The toxicological properties of this substance have not been fully investigated.
Inhalation:
Causes respiratory tract irritation.
Chronic:
No information found.

Section 4 - FIRST AID MEASURES
? Eyes: Immediately 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. Wash clothing before reuse.
Ingestion:
Never give anything by mouth to an unconscious person. Get medical aid. Do NOT induce vomiting. If conscious and alert, rinse mouth and drink 2-4 cupfuls of milk or 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. During a fire, irritating and highly toxic gases may be generated by thermal decomposition or combustion.
Extinguishing Media:
Use agent most appropriate to extinguish fire. Do NOT get water inside containers. Use water spray, dry chemical, carbon dioxide, or appropriate foam.

Section 6 - ACCIDENTAL RELEASE MEASURES
? General Information: Use proper personal protective equipment as indicated in Section 8.
Spills/Leaks:
Clean up spills immediately, observing precautions in the Protective Equipment section. Sweep up or absorb material, then place into a suitable clean, dry, closed container for disposal. Provide ventilation. Do not get water inside containers.

Section 7 - HANDLING and STORAGE
? Handling:
Wash thoroughly after handling. Use with adequate ventilation. Avoid contact with eyes, skin, and clothing. Keep container tightly closed.
Avoid ingestion and inhalation. Do not allow contact with water. Wash clothing before reuse. Keep from contact with moist air and steam.
Storage:
Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances. Keep refrigerated. (Store below 4C/39F.) Store protected from moisture.

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# 112489-57-3: 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:
A respiratory protection program that meets OSHA's 29 CFR 1910.134 and ANSI Z88.2 requirements or European Standard EN 149 must be followed whenever workplace conditions warrant respirator use.

Section 9 - PHYSICAL AND CHEMICAL PROPERTIES
?
Physical State: Liquid
Color: Not available.
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 applicable.
Flash Point: Not applicable.
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water: soluble in methanol, diethylether, thf
Specific Gravity/Density:
Molecular Formula:
Molecular Weight: 220.27

Section 10 - STABILITY AND REACTIVITY
? Chemical Stability:
Stable at room temperature in closed containers under normal storage and handling conditions.
Conditions to Avoid:
Moisture, excess heat.
Incompatibilities with Other Materials:
Strong oxidizing agents.
Hazardous Decomposition Products:
Irritating and toxic fumes and gases.
Hazardous Polymerization: Has not been reported

Section 11 - TOXICOLOGICAL INFORMATION
? RTECS#:
CAS# 112489-57-3 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
Methyl(2E,4S)-(-)-4-(phenylmethoxy)pent-2-enoate - 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
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: 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 28A After contact with skin, wash immediately with
plenty of water.
S 37 Wear suitable gloves.
S 37/39 Wear suitable gloves and eye/face
protection.
S 45 In case of accident or if you feel unwell, seek
medical advice immediately (show the label where
possible).
WGK (Water Danger/Protection)
CAS# 112489-57-3: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 112489-57-3 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 112489-57-3 is not listed on the TSCA inventory.
It is for research and development use only.

SECTION 16 - ADDITIONAL INFORMATION
N/A