二(乙硫基)乙酸乙酯

二(乙硫基)乙酸乙酯 基本信息
CAS号 20461-95-4 分子式 C8H16O2S2
分子量 208.34100 精确质量 　208.05900
PSA 　76.90000 LogP 　2.38180
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目录
基本信息 物化性质 安全信息 合成路线 化学图谱 MSDS 海关数据 结构与计算数据 上下游

基本信息 展开↓

CAS号：
20461-95-4
3D弹球模型：
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分子式：
C8H16O2S2
分子量：
208.34100
中文名称：
二(乙硫基)乙酸乙酯
英文名称：
ethyl 2,2-bis(ethylsulfanyl)acetate
中文别名：
二(乙硫基)乙酸乙酯;
双(乙基硫代)乙酸乙酯
英文别名：
ethyl 2,2-bis(ethylsulfanyl)acetate;
bis-ethylsulfanyl-acetic acid ethyl ester;
ethyl glyoxylate diethyl thioacetal;
Bis-aethylmercapto-essigsaeure-aethylester;
Glyoxylic acid ethyl ester diethyl mercaptal
精确分子量/精确质量：
208.05900
极性分子表面积/PSA：
76.90000
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：
MFCD00009267
EINECS：
243-836-3
BRN：
1767272
InChI：
The Key: DGQHHBMWVOYSHU-UHFFFAOYSA-N

物化性质展开↓

密度：
1.082g/cm3
沸点：
288.2ºC at 760mmHg
闪点：
117.3ºC
折射率：
n20/D 1.497(lit.)
蒸汽压：
0.00238mmHg at 25°C
存储条件/存储方法：

密闭，阴凉，干燥处

稳定性相关：

按规定使用和贮存的不会分解，避氧化剂、碱、热、明火

其它信息：

1.     性状：恶臭的浅黄色透明液体

2.     密度（g/mL25ºC）：1.071

3.     相对蒸汽密度（g/mL,空气=1）：未确定

4.     熔点（ºC）：300

5.     沸点（ºC,常压）：未确定

6.     沸点（ºC，0.1hPa）：70

7.     折射率：n20/D1.497

8.     闪点（ºC）：25

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（hPa,20ºC）：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（正辛醇/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：未确定

安全信息展开↓

包装等级：
III
风险类别：
3.2
海关代码：
2930909090
危险类别码：
10-36/37/38
安全说明：
26-36
安全标志：
S26:万一接触眼睛，立即使用大量清水冲洗并送医诊治。
S36:穿戴合适的防护服装。
危险标志：
Xi: Irritant;

合成路线查看所有的合成路线

  • 75-08-1

    乙硫醇

  • +

  • 535-15-9

    二氯乙酸乙酯

  • →

    ~99%

  • 20461-95-4

    二(乙硫基)乙酸乙酯

  • 27807-75-6

    27807-75-6

  • +

  • 75-08-1

    乙硫醇

  • →

  • 20461-95-4

    二(乙硫基)乙酸乙酯

  • 137958-98-6

    Acetic acid, (ethylsulfinyl)-, ethyl ester

  • +

  • 108-90-7

    氯苯

  • +

  • 407-25-0

    三氟乙酸酐

  • →

  • 20461-95-4

    二(乙硫基)乙酸乙酯

  • +

  • 1438397-05-7

    ethyl 2-(4-chlorophenyl)-2-(ethylsulfanyl)acetate

  • +

  • 1438397-04-6

    ethyl 2-(2-chlorophenyl)-2-(ethylsulfanyl)acetate

  • +

  • 1438397-03-5

    1438397-03-5

化学图谱

  1. 二(乙硫基)乙酸乙酯红外图谱(IR1)

  2. 二(乙硫基)乙酸乙酯质谱(MS)

  3. 二(乙硫基)乙酸乙酯核磁图(1HNMR)

  4. 二(乙硫基)乙酸乙酯核磁图(13CNMR)

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MSDS 展开↓

Name: Ethyl bis(ethylthio)acetate 99% Material Safety Data Sheet
Synonym:
CAS: 20461-95-4
Section 1 - Chemical Product   MSDS Name:Ethyl bis(ethylthio)acetate 99% Material Safety Data Sheet
Synonym:
Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
20461-95-4 Ethyl bis(ethylthio)acetate, 99% 99 243-836-3
Hazard Symbols: None Listed.
Risk Phrases: 10
Section 3 - HAZARDS IDENTIFICATION
  EMERGENCY OVERVIEW
Flammable.
Potential Health Effects
The toxicological properties of this material have not been investigated. Use appropriate procedures to prevent opportunities for direct contact with the skin or eyes and to prevent inhalation.
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. Remove contaminated clothing and shoes.
Ingestion:
If victim is conscious and alert, give 2-4 cupfuls of milk or water.
Get medical aid immediately.
Inhalation:
Get medical aid immediately. Remove from exposure and move to fresh air immediately. If not breathing, give artificial respiration. If breathing is difficult, give oxygen.
Notes to Physician:
Section 5 - FIRE FIGHTING MEASURES
  General Information:
Flammable liquid and vapor.
Extinguishing Media:
Use agent most appropriate to extinguish fire.
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. Clean up spills immediately, observing precautions in the Protective Equipment section.
Section 7 - HANDLING and STORAGE
  Handling:
Empty containers retain product residue, (liquid and/or vapor), and can be dangerous. Keep away from heat, sparks and flame. 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. Flammables-area.
Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
  Engineering Controls:
Use process enclosure, local exhaust ventilation, or other engineering controls to control airborne levels.
Exposure Limits CAS# 20461-95-4: Personal Protective Equipment Eyes: Wear chemical splash goggles.
Skin:
Wear appropriate protective gloves to prevent skin exposure.
Clothing:
Wear appropriate protective clothing to minimize contact with skin.
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: Clear liquid
Color: colorless
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: 70.0 - 70.0 deg C @ .10mm Hg
Freezing/Melting Point: 0 deg C
Autoignition Temperature: Not available.
Flash Point: 25 deg C ( 77.00 deg F)
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water:
Specific Gravity/Density: 1.0710g/cm3
Molecular Formula: C8H16O2S2
Molecular Weight: 208.33
Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Stable under normal temperatures and pressures.
Conditions to Avoid:
Incompatible materials, strong oxidants.
Incompatibilities with Other Materials:
Not available.
Hazardous Decomposition Products:
Irritating and toxic fumes and gases.
Hazardous Polymerization: Not available.
Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 20461-95-4 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
Ethyl bis(ethylthio)acetate, 99% - 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
Shipping Name: FLAMMABLE LIQUID, N.O.S.*
Hazard Class: 3
UN Number: 1993
Packing Group: II
IMO
Shipping Name: FLAMMABLE LIQUID, N.O.S.
Hazard Class: 3.2
UN Number: 1993
Packing Group: II
RID/ADR
Shipping Name: FLAMMABLE LIQUID, N.O.S.
Hazard Class: 3
UN Number: 1993
Packing group: II
Section 15 - REGULATORY INFORMATION
 
European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: Not available.
Risk Phrases:
R 10 Flammable.
Safety Phrases:
S 16 Keep away from sources of ignition - No
smoking.
WGK (Water Danger/Protection)
CAS# 20461-95-4: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 20461-95-4 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 20461-95-4 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：2930909090

概述：
2930909090. 其他有机硫化合物. 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:30.0%
申报要素：
品名, 成分含量, 用途
摘要/Summary：
2930909090. other organo-sulphur compounds. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:30.0%

分子结构与计算化学数据展开↓

计算化学数据

1.疏水参数计算参考值（XlogP）:2.7

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:7

5.互变异构体数量:无

6.拓扑分子极性表面积76.9

7.重原子数量:12

8.表面电荷:0

9.复杂度:122

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

上下游相关产品

上游产品

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  • 75-08-1

    乙硫醇

  • 535-15-9

    二氯乙酸乙酯

  • 108-90-7

    氯苯

  • 407-25-0

    三氟乙酸酐

  • 27807-75-6

    ethyl α-chloro-α-(ethylthio)acetate

下游产品

更多

  • 10490-06-9

    2,2-bis(ethylsulfanyl)acetic acid

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