苄基甲基硫醚

苄基甲基硫醚 基本信息
CAS号 766-92-7 分子式 C8H10S
分子量 138.23000 精确质量 　138.05000
PSA 　25.30000 LogP 　2.54960
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目录
基本信息 制备方法与用途 物化性质 安全信息 合成路线 化学图谱 毒性 MSDS 结构与计算数据 上下游

基本信息 展开↓

CAS号：
766-92-7
3D弹球模型：
立即前往扯扯看
分子式：
C8H10S
分子量：
138.23000
中文名称：
苄基甲基硫醚
英文名称：
BENZYL METHYL SULFIDE
中文别名：
苄基甲基硫醚;
甲基苄基硫醚;
(1Z)-prop-1-en-1-ylbenzene;
Methylstyrene;
Benzonitrile, 3-chloro- (9CI);
3-Chlorobenzonitrile;
1-Chloro-3-Ethynyl-Benzene;
3-Chlorophenylacetylene;
N-Ethyl Piperidine;
1-Ethylpiperidine;
ketone,cyclopropylmethyl;
Cyclopropyl methyl ketone;
Vinyloxyethanol;
Ethanol, 2-(ethenyloxy)- (9CI);
Ethanol, 2-(vinyloxy)-;
Ethanol, 2-(ethenyloxy)-;
Ethyl 3-ethoxypropionate;
O,O-Dimethyl hydrogen dithiophosphate;
O,O-dimethyl hydrogen phosphorodithioate;
copper(2+) bis(O,O-dimethyl phosphorodithioate);
Dimethylphosphorodithioate;
O,O-Dimethyl Dithiophosphate;
h-MG;
Sulfide, 2-chloroethyl ethyl (8CI);
1-chloro-2-(ethylsulfanyl)ethane;
2-chloro ethyl ethyl sulfide;
2-chloroethyl ethyl sulphide
英文别名：
BENZYL METHYL SULFIDE;
methylsulfanylmethylbenzene
精确分子量/精确质量：
138.05000
极性分子表面积/PSA：
25.30000
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：
MFCD00008563
EINECS：
212-174-7
InChI：
InChI=1/C8H10S/c1-9-7-8-5-3-2-4-6-8/h2-6H,7H2,1H3

生产制备方法及用途展开↓

制备方法

食品用香料

用途简介

用途

食品用香料

物化性质展开↓

外观与性状：
无色液体
密度：
1.015 g/mL at 25 °C(lit.)
熔点：
-28 °C
沸点：
195-198 °C(lit.)
闪点：
164 °F
折射率：
n20/D 1.562(lit.)
存储条件/存储方法：

远离点火源。存放于凉爽干燥的地方。存放于密闭容器中。

稳定性相关：

常温常压下稳定，避免氧化物 强碱接触

其它信息：

1.       性状：无色液体。

2.       密度（g/mL,25/4℃）：1.015 g/mL

3.       相对蒸汽密度（g/mL,空气=1）：未确定

4.       熔点（ºC）：-28 °C

5.       沸点（ºC,常压）：195-198 °C

6.       沸点（ºC,5.2kPa）：未确定

7.       折射率：n20/D 1.562

8.       闪点（º F）：164 °F

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：微溶于水，溶于油类。

安全信息展开↓

WGK_Germany：
3
德国有关水污染物质的分类清单
危险类别码：
R20/22
安全说明：
S24/25
危险标志：
Xn: Harmful;

合成路线查看所有的合成路线

  • 824-86-2

    methylsulfinylmethylbenzene

  • →

    ~99%

  • 766-92-7

    苄基甲基硫醚

  • 100-53-8

    苄硫醇

  • +

  • 74-88-4

    甲基碘

  • →

    ~93%

  • 766-92-7

    苄基甲基硫醚

  • 538-28-3

    S-苄基异硫脲盐酸盐

  • +

  • 74-88-4

    甲基碘

  • →

    ~91%

  • 766-92-7

    苄基甲基硫醚

化学图谱

  1. 苄甲基硫化物质谱(MS)

  2. 苄甲基硫化物核磁图(13CNMR)

  3. 苄甲基硫化物核磁图(1HNMR)

  4. 苄甲基硫化物红外图谱(IR1)

上一页 1/4 下一页

毒理性展开↓

生态数据：

对水是稍微有害的，不要让未稀释或大量的产品接触地下水，水道或者污水系统，若无政府许可，勿将材料排入周围环境

MSDS 展开↓

Name: Benzyl Methyl Sulfide 98% Material Safety Data Sheet
Synonym: None Know
CAS: 766-92-7
Section 1 - Chemical Product   MSDS Name:Benzyl Methyl Sulfide 98% Material Safety Data Sheet
Synonym:None Know
Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
766-92-7 Benzyl Methyl Sulfide 98% 212-174-7
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. May cause chemical conjunctivitis and corneal damage.
Skin:
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:
May cause 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:
Prolonged or repeated exposure may cause nausea, dizziness, and headache. Effects may be delayed.
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:
Do not induce vomiting. 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. Do NOT use mouth-to-mouth resuscitation.
Notes to Physician:
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. Will burn if involved in a fire. Use water spray to keep fire-exposed containers cool. Combustible liquid. Containers may explode when heated. Vapors from liquefied gas are initially heavier than air and spread along ground.
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. Use only in a well-ventilated area.
Avoid breathing dust, vapor, mist, or gas. Avoid contact with skin and eyes. Empty containers retain product residue, (liquid and/or vapor), and can be dangerous. Keep container tightly closed. 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. 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# 766-92-7: 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: Clear liquid
Color: colorless - light yellow
Odor: stench
pH: Not available.
Vapor Pressure: < 1 mm Hg @ 20 deg
Viscosity: Not available.
Boiling Point: 195 - 198 deg C @ 7
Freezing/Melting Point: Not available.
Autoignition Temperature: Not applicable.
Flash Point: 73 deg C ( 163.40 deg F)
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water: insoluble
Specific Gravity/Density: 1.0150g/cm3
Molecular Formula: C8H10S
Molecular Weight: 138.23
Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Stable under normal temperatures and pressures.
Conditions to Avoid:
Incompatible materials, ignition sources, excess heat.
Incompatibilities with Other Materials:
Oxidizing agents, strong bases.
Hazardous Decomposition Products:
Carbon monoxide, oxides of sulfur, irritating and toxic fumes and gases, carbon dioxide, hydrogen sulfide.
Hazardous Polymerization: Has not been reported.
Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 766-92-7 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
Benzyl Methyl Sulfide - 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: Not available.
Risk Phrases:
Safety Phrases:
S 24/25 Avoid contact with skin and eyes.
WGK (Water Danger/Protection)
CAS# 766-92-7: No information available.
Canada
CAS# 766-92-7 is listed on Canada's DSL List.
CAS# 766-92-7 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 766-92-7 is listed on the TSCA inventory.

SECTION 16 - ADDITIONAL INFORMATION
N/A

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：43.79

2、   摩尔体积（m3/mol）：136.2                

3、   等张比容（90.2K）：334.5

4、   表面张力（dyne/cm）：36.3

5、   介电常数：

6、   偶极距（10-24cm3）：

7、   极化率：17.36

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:1

4.可旋转化学键数量:2

5.互变异构体数量:无

6.拓扑分子极性表面积25.3

7.重原子数量:9

8.表面电荷:0

9.复杂度:65

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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  • 824-86-2

    methylsulfinylmethylbenzene

  • 100-53-8

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    氯甲基甲硫醚

下游产品

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  • 104750-61-0

    3-(2-甲基苯基)丙酸乙酯

  • 350-50-5

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    苄基甲基砜

  • 824-86-2

    methylsulfinylmethylbenzene

  • 2843-91-6

    (RS)-benzyl methyl sulfoxide

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