乙酸苏合香酯

乙酸苏合香酯 基本信息
CAS号 93-92-5 分子式 C10H12O2
分子量 164.20100 精确质量  164.08400
PSA  26.30000 LogP  2.31070

等价的CAS号:

93-92-5,16197-92-5,16197-93-6,50373-55-2

基本信息 展开↓

CAS号:
93-92-5
3D弹球模型:
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分子式:
C10H12O2
分子量:
164.20100
中文名称:
乙酸苏合香酯
英文名称:
1-Phenylethyl acetate
中文别名:
乙酸苏合香酯;
Α-甲基苯甲基乙酸酯;
醋酸α-甲基苄酯
英文别名:
1-Phenylethyl acetate;
Styralyl acetate
精确分子量/精确质量:
164.08400
极性分子表面积/PSA:
26.30000
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:
MFCD00008858
EINECS:
202-288-5
PubChem:
24901251
InChI:
InChI=1/C10H12O2/c1-8(12-9(2)11)10-6-4-3-5-7-10/h3-8H,1-2H3/t8-/m1/s1

生产制备方法及用途展开↓

制备方法


主要采用酯化法。以乙酸和甲基苯基甲醇为原料,在共沸状态下进行直接酯化反应而得。

合成制备方法


 主要采用酯化法。以乙酸和甲基苯基甲醇为原料,在共沸状态下进行直接酯化反应而得。

用途简介


酯类合成香料。主要用作桅子、丁香、风信子晚香玉、铃兰等香精的调合香料。

用途


    酯类合成香料。主要用作桅子、丁香、风信子晚香玉、铃兰等香精的调合香料。

物化性质展开↓

外观与性状:
透明无色至淡黄色粘性液体
密度:
1.028 g/mL at 25 °C(lit.)
沸点:
94-95 °C12 mm Hg(lit.)
闪点:
196 °F
折射率:
n20/D 1.494(lit.)
存储条件/存储方法:

密封贮藏,储存在阴凉、干燥地方,远离火源。

稳定性相关:

 

其它信息:

1.       性状:无色至淡黄色液体

2.       密度(g/mL,25):1.028

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):未确定

6.       沸点(ºC,12mmHg):94-95

7.       折射率(n20/D)1.494lit.

8.       闪点(ºF):196

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(mmHg,40ºC):未确定

12.    饱和蒸气压(kPa,125ºC):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:几乎不溶于水

安全信息展开↓

WGK_Germany:
1
德国有关水污染物质的分类清单
安全说明:
S24/25
RTECS号:
DO9410000
安全标志:
S24/25:防止皮肤和眼睛接触。

合成路线查看所有的合成路线

  • 14856-75-8

    trimethyl(1-phenylethoxy)silane

  • +

  • 108-24-7

    乙酸酐

  • ~99%

  • 93-92-5

    乙酸苏合香酯

  • 585-71-7

    (1-溴乙基)苯

  • +

  • 22306-37-2

    乙酸铋(III)

  • ~98%

  • 93-92-5

    乙酸苏合香酯

  • 98-85-1

    DL-1-苯乙醇

  • +

  • 64-19-7

    乙酸

  • ~98%

  • 93-92-5

    乙酸苏合香酯

毒理性展开↓

CHEMICAL IDENTIFICATION

RTECS NUMBER :
DO9410000
CHEMICAL NAME :
Benzyl alcohol, alpha-methyl-, acetate
CAS REGISTRY NUMBER :
93-92-5
BEILSTEIN REFERENCE NO. :
1908635
LAST UPDATED :
199701
DATA ITEMS CITED :
5
MOLECULAR FORMULA :
C10-H12-O2

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
>5 gm/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
FCTXAV Food and Cosmetics Toxicology. (London, UK) V.1-19, 1963-81. For publisher information, see FCTOD7. Volume(issue)/page/year: 14,611,1976
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Administration onto the skin
SPECIES OBSERVED :
Rodent - rabbit
DOSE/DURATION :
>5 gm/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
FCTXAV Food and Cosmetics Toxicology. (London, UK) V.1-19, 1963-81. For publisher information, see FCTOD7. Volume(issue)/page/year: 14,611,1976 *** NIOSH STANDARDS DEVELOPMENT AND SURVEILLANCE DATA *** NIOSH OCCUPATIONAL EXPOSURE SURVEY DATA : NOHS - National Occupational Hazard Survey (1974) NOHS Hazard Code - 84090 No. of Facilities: 217 (estimated) No. of Industries: 7 No. of Occupations: 21 No. of Employees: 2911 (estimated) NOES - National Occupational Exposure Survey (1983) NOES Hazard Code - 84090 No. of Facilities: 3255 (estimated) No. of Industries: 14 No. of Occupations: 28 No. of Employees: 35404 (estimated) No. of Female Employees: 18298 (estimated)
毒理学数据:

1、   急性毒性:大鼠经口LD50>5mg/kg;兔子经皮肤接触LD50>5mg/kg

MSDS 展开↓

Name: Styrallyl acetate 99% Material Safety Data Sheet
Synonym: alpha-Methylbenzyl acetate; Methylphenylcarbinyl acetate; 1-Phenylethyl acetate; Acetate, styrolyl; alpha-Methylbenzenemethanol acetate; alpha-Phenylethyl acetate; Benzenemethanol, alpha-methyl-, acetate; Benzyl alcohol, alpha-methyl-, acetate
CAS: 93-92-5
Section 1 - Chemical Product   MSDS Name:Styrallyl acetate 99% Material Safety Data Sheet
Synonym:alpha-Methylbenzyl acetate; Methylphenylcarbinyl acetate; 1-Phenylethyl acetate; Acetate, styrolyl; alpha-Methylbenzenemethanol acetate; alpha-Phenylethyl acetate; Benzenemethanol, alpha-methyl-, acetate; Benzyl alcohol, alpha-methyl-, acetate

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
93-92-5 Styrallyl acetate 99 202-288-5
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:
Causes eye irritation. May cause chemical conjunctivitis.
Skin:
Causes skin irritation.
Ingestion:
May cause gastrointestinal irritation with nausea, vomiting and diarrhea.
Inhalation:
Causes respiratory tract irritation. Can produce delayed pulmonary edema.
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. Vapors may be heavier than air. They can spread along the ground and collect in low or confined areas.
Extinguishing Media:
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. Cover with sand, dry lime or soda ash and place in a closed container for disposal. 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. Keep container tightly closed. Avoid ingestion and inhalation. Use with adequate ventilation. Wash clothing before reuse.
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:
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# 93-92-5: 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: Viscous liquid
Color: clear colorless to pale yellow
Odor: None reported.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: 94 - 95 deg C @ 12 mmHg
Freezing/Melting Point: Not available.
Autoignition Temperature: Not applicable.
Flash Point: 95 deg C ( 203.00 deg F)
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature: Not available.
Solubility in water: practically insoluble in water
Specific Gravity/Density: 1.0200g/cm3
Molecular Formula: C10H12O2
Molecular Weight: 164.20

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, excess heat, strong oxidants.
Incompatibilities with Other Materials:
Strong bases, strong oxidizing agents.
Hazardous Decomposition Products:
Carbon monoxide, carbon dioxide, acrid smoke and fumes.
Hazardous Polymerization: Has not been reported.

Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 93-92-5: DO9410000 LD50/LC50:
CAS# 93-92-5: Oral, rat: LD50 = >5 gm/kg; Skin, rabbit: LD50 = >5 gm/kg.
Carcinogenicity:
Styrallyl acetate - Not listed by ACGIH, IARC, or NTP.
Other:
See actual entry in RTECS for complete information.

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# 93-92-5: 1
Canada
CAS# 93-92-5 is listed on Canada's DSL List.
CAS# 93-92-5 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 93-92-5 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↓

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:2

4.可旋转化学键数量:3

5.互变异构体数量:无

6.拓扑分子极性表面积26.3

7.重原子数量:12

8.表面电荷:0

9.复杂度:148

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:1

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

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    乙酸异丙烯酯

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    乙酸酐

下游产品

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    DL-1-苯乙醇

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