马来酸二乙酯

马来酸二乙酯 基本信息
CAS号 626-11-9 分子式 C8H14O5
分子量 190.19559 精确质量 　190.08413
PSA 　72.83000 LogP 　-0.13640
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等价的CAS号：

626-11-9,691-84-9,7554-12-3,7554-28-1
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目录
基本信息 物化性质 安全信息 化学图谱 MSDS 海关数据 结构与计算数据

基本信息 展开↓

CAS号：
626-11-9
3D弹球模型：
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分子式：
C8H14O5
分子量：
190.19559
中文名称：
马来酸二乙酯
英文名称：
Butanedioic acid, 2-hydroxy-, 1,4-diethyl ester
中文别名：
马来酸二乙酯;
苹果酸二乙酯 羟基丁二酸二乙酯
英文别名：
Butanedioic acid, 2-hydroxy-, 1,4-diethyl ester;
Butanedioic acid, hydroxy-, diethyl ester (9CI);
Malic acid, diethyl ester (6CI,7CI,8CI);
(±)-Diethyl malate;
Diethyl 2-hydroxysuccinate;
Diethyl DL-malate;
Diethyl malate
精确分子量/精确质量：
190.08413
极性分子表面积/PSA：
72.83000
油水分配系数/LogP：

LogP值指的是某物质在正辛醇/水两相体系中的分配系数的对数值，反映了物质在油水两相中的分配情况。其中、LogP值越大，说明该物质越亲油；反之，LogP值越小，则说明该物质越亲水。
贝尔斯坦号/MDL：
MFCD00048556
EINECS：
210-930-0
PubChem：
24901029
InChI：
The Key: VKNUORWMCINMRB-UHFFFAOYSA-N

物化性质展开↓

密度：
1.128 g/mL at 25ºC(lit.)
沸点：
122-124ºC12 mm Hg(lit.)
闪点：
185 °F
存储条件/存储方法：

存放在密封容器内，并放在阴凉，干燥处，室温避光保存。储存的地方必须远离氧化剂。

稳定性相关：

远离氧化物，光，热，高温，明火。

其它信息：

1.       性状：无色或者近黄色透明液体。

2.       密度（g/mL,25/4℃）：1.127-1.134

3.       相对蒸汽密度（g/mL,空气=1）：未确定

4.       熔点（ºC）：未确定

5.       沸点（ºC,常压）：138

6.       沸点（ºC,5.2kPa）：未确定

7.       折射率：未确定

8.       闪点（ºC）：85

9.       比旋光度（º）：未确定

10.    自燃点或引燃温度（ºC）：未确定

11.    蒸气压（kPa,25ºC）：未确定

12.    饱和蒸气压（kPa,60ºC）：未确定

13.    燃烧热（KJ/mol）：未确定

14.    临界温度（ºC）：未确定

15.    临界压力（KPa）：未确定

16.    油水（辛醇/水）分配系数的对数值：未确定

17.    爆炸上限（%,V/V）：未确定

18.    爆炸下限（%,V/V）：未确定

19.    溶解性：与水，乙醇，丙酮混溶。

安全信息展开↓

海关代码：
2917190090
安全说明：
23-24/25
安全标志：
S23:不要吸入蒸汽。
S24/25:防止皮肤和眼睛接触。

化学图谱

  1. DL-苹果酸二乙酯质谱(MS)

  2. DL-苹果酸二乙酯核磁图(13CNMR)

  3. DL-苹果酸二乙酯核磁图(1HNMR)

  4. DL-苹果酸二乙酯红外图谱(IR1)

  5. DL-苹果酸二乙酯红外图谱(IR2)

  6. DL-苹果酸二乙酯Raman光谱

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MSDS 展开↓

Name: Diethyl DL-Malate 99% (GC) Material Safety Data Sheet
Synonym: Butanedioic Acid, Hydroxy-, Diethyl Ester, (.+-.)-
CAS: 626-11-9
Section 1 - Chemical Product   MSDS Name:Diethyl DL-Malate 99% (GC) Material Safety Data Sheet
Synonym:Butanedioic Acid, Hydroxy-, Diethyl Ester, (.+-.)-
Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
626-11-9 Butanedioic Acid, Hydroxy-, Diethyl Es 99 210-930-0
Hazard Symbols: XI
Risk Phrases: 36/38
Section 3 - HAZARDS IDENTIFICATION
  EMERGENCY OVERVIEW
Irritating to eyes and skin.
Potential Health Effects
Eye:
Causes eye irritation. May cause chemical conjunctivitis and corneal damage.
Skin:
Causes skin irritation. May cause irritation and dermatitis. May cause cyanosis of the extremities.
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. The toxicological properties of this substance have not been fully investigated. Aspiration may lead to pulmonary edema. Inhalation at high concentrations may cause CNS depression and asphixiation.
Chronic:
Effects may be delayed.
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. Use water spray to keep fire-exposed containers cool. Combustible liquid.
Vapors may be heavier than air. They can spread along the ground and collect in low or confined areas. Containers may explode when heated.
Extinguishing Media:
In case of fire, use water, dry chemical, chemical foam, or alcohol-resistant foam. Use water spray to cool fire-exposed containers.
Section 6 - ACCIDENTAL RELEASE MEASURES
  General Information: Use proper personal protective equipment as indicated in Section 8.
Spills/Leaks:
Absorb spill with inert material (e.g. vermiculite, sand or earth), then place in suitable container. Avoid runoff into storm sewers and ditches which lead to waterways. Clean up spills immediately, observing precautions in the Protective Equipment section. Remove all sources of ignition. Use a spark-proof tool. Provide ventilation.
Section 7 - HANDLING and STORAGE
  Handling:
Wash thoroughly after handling. Remove contaminated clothing and wash before reuse. Avoid contact with eyes, skin, and clothing. Empty containers retain product residue, (liquid and/or vapor), and can be dangerous. Keep container tightly closed. Keep away from heat, sparks and flame. Avoid ingestion and inhalation. Use with adequate ventilation. Do not pressurize, cut, weld, braze, solder, drill, grind, or expose empty containers to heat, sparks or open flames.
Storage:
Keep away from heat, sparks, and flame. Keep away from sources of ignition. 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:
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# 626-11-9: 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: Liquid
Color: clear light yellow
Odor: none reported
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: 128 deg C @ 7.00mm Hg
Freezing/Melting Point: Not available.
Autoignition Temperature: Not available.
Flash Point: 85 deg C ( 185.00 deg F)
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water:
Specific Gravity/Density: 1.1280g/cm3
Molecular Formula: C8H14O5
Molecular Weight: 190.20
Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Stable at room temperature in closed containers under normal storage and handling conditions.
Conditions to Avoid:
Incompatible materials, ignition sources, excess heat, strong oxidants.
Incompatibilities with Other Materials:
Oxidizing agents Hazardous Decomposition Products:
Carbon monoxide, irritating and toxic fumes and gases, carbon dioxide.
Hazardous Polymerization: Has not been reported
Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 626-11-9 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
Butanedioic Acid, Hydroxy-, Diethyl Ester, (.+-.)- - 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 36/38 Irritating to eyes and skin.
Safety Phrases:
S 24/25 Avoid contact with skin and eyes.
S 28A After contact with skin, wash immediately with
plenty of water.
S 37 Wear suitable gloves.
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# 626-11-9: No information available.
Canada
CAS# 626-11-9 is listed on Canada's NDSL List.
CAS# 626-11-9 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 626-11-9 is not listed on the TSCA inventory.
It is for research and development use only.

SECTION 16 - ADDITIONAL INFORMATION
N/A

海关数据查看详细

中国海关编码：2917190090

概述：
2917190090 其他无环多元羧酸. 增值税率:17.0% 退税率:9.0% 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, 对苯二甲酸请注明4-CBA值, 对苯二甲酸请注明P-TL酸值, 对苯二甲酸请注明色度, 对苯二甲酸请注明水分
摘要/Summary：
2917190090 acyclic polycarboxylic acids, their anhydrides, halides, peroxides, peroxyacids and their derivatives VAT:17.0% Tax rebate rate:9.0% Supervision conditions:none MFN tariff:6.5% General tariff:30.0%

分子结构与计算化学数据展开↓

分子结构数据

1、   摩尔折射率：44.15

2、   摩尔体积（m3/mol）：165.4

3、   等张比容（90.2K）：414.0

4、   表面张力（dyne/cm）：39.2

5、   极化率（10-24cm3）：17.50

计算化学数据

1、   疏水参数计算参考值（XlogP）：0.1

2、   氢键供体数量：1

3、   氢键受体数量：5

4、   可旋转化学键数量：7

5、   拓扑分子极性表面积（TPSA）：72.8

6、   重原子数量：13

7、   表面电荷：0

8、   复杂度：177

9、   同位素原子数量：0

10、   确定原子立构中心数量：0

11、   不确定原子立构中心数量：0

12、   确定化学键立构中心数量：0

13、   不确定化学键立构中心数量：0

14、   共价键单元数量：1

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