乙酸异胡薄荷酯

乙酸异胡薄荷酯 基本信息
CAS号 89-49-6 分子式 C12H20O2
分子量 196.28600 精确质量  196.14600
PSA  26.30000 LogP  2.93040

等价的CAS号:

89-49-6,57576-09-7,57576-10-0,109010-10-8,109010-11-9,109010-12-0,109430-47-9

基本信息 展开↓

CAS号:
89-49-6
3D弹球模型:
立即前往扯扯看
分子式:
C12H20O2
分子量:
196.28600
中文名称:
乙酸异胡薄荷酯
英文名称:
(5-methyl-2-prop-1-en-2-ylcyclohexyl) acetate
中文别名:
乙酸异胡薄荷酯;
Isopulegol acetate Isopulegyl acetate fema 2965 2-Isopropenyl-5-methylcyclohexyl acetate Isopulegylacetate,mixtureofisomers Isopulegyl acetate 95+% mixture of &
Isopulegyl acetate, 98%, mixture of isomers Acetic acid p-menth-8-en-3-yl ester
英文别名:
(5-methyl-2-prop-1-en-2-ylcyclohexyl) acetate;
neo-iso-isopulegol acetate;
1-Methyl-4-isopropenylcyclohexan-3-yl acetate;
Essigsaeure-p-menth-8-en-3-ylester;
neo-isopulegol acetate;
Isopulegol acetate;
Essigsaeure-<2-isopropenyl-5-methyl-cyclohexylester>;
Isopulegyl acetate;
2-Isopropenyl-5-methylcyclohexyl acetate;
dl-Isopulegyl-acetat;
Isopropenylcyclohexan-3-ol acetate;
p-Menth-8-en-3-yl acetate;
acetic acid p-menth-8-en-3-yl ester
精确分子量/精确质量:
196.14600
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:
MFCD00001478
InChI:
The Key: HLHIVJRLODSUCI-ADEWGFFLSA-N

生产制备方法及用途展开↓

合成制备方法


以香茅醛为原料,在乙酸钠溶液中,与乙酸回流制得。

用途


    食用香料,调制香辛料、薄荷香型香精;用于糖果、口香糖、冷冻食品;也用作化妆品用香料。

物化性质展开↓

密度:
0.925 g/mL at 25ºC(lit.)
沸点:
104-105ºC10 mm Hg(lit.)
闪点:
85.6ºC
折射率:
n20/D 1.456(lit.)
存储条件/存储方法:

密封贮藏,储存在阴凉、干燥地方。

稳定性相关:

常温常压下稳定,避免与氧化剂接触。

其它信息:

1.       性状:无色透明液体

2.       密度(g/mL,25):0.925

3.       相对蒸汽密度(g/mL,空气=1):未确定

4.       熔点(ºC0

5.       沸点(ºC,常压):232

6.       沸点(ºC,50mmHg):未确定

7.       折射率(n20/D)1.456lit.

8.       闪点(ºF):186

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):

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:未确定

安全信息展开↓

安全说明:
S24/25
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

  • 2385-77-5

    (+)-香茅醛

  • +

  • 108-24-7

    乙酸酐

  • 39839-28-6

    8,8-diacetoxy-2,6-dimethyl-oct-2-ene

  • +

  • 89-49-6

    乙酸异胡薄荷酯

  • 2385-77-5

    (+)-香茅醛

  • +

  • 64-19-7

    乙酸

  • 89-49-6

    乙酸异胡薄荷酯

  • 1189-35-1

    3,7-dimethylocta-1,6-diene-3-yl acetate

  • 89-49-6

    乙酸异胡薄荷酯

MSDS 展开↓

Name: Isopulegyl acetate 98% mixture of isomers Material Safety Data Sheet
Synonym: Cyclohexanol, 5-methyl-2-(1-methylethenyl)-, acetat
CAS: 89-49-6
Section 1 - Chemical Product   MSDS Name:Isopulegyl acetate 98% mixture of isomers Material Safety Data Sheet
Synonym:Cyclohexanol, 5-methyl-2-(1-methylethenyl)-, acetat

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
89-49-6 Isopulegyl acetate, mixture of isomers 98 unlisted
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:
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:

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:
Use water spray to cool fire-exposed containers. Water may be ineffective. Use agent most appropriate to extinguish fire. 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:
Remove all sources of ignition. Absorb spill using an absorbent, non-combustible material such as earth, sand, or vermiculite. Do not use combustible materials such as sawdust. Use a spark-proof tool.
Provide ventilation.

Section 7 - HANDLING and STORAGE
  Handling:
Wash thoroughly after handling. Remove contaminated clothing and wash before reuse. Use only in a well-ventilated area. 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. 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# 89-49-6: 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: Clear liquid
Color: clear, colorless
Odor: None reported.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: 232 deg C @ 760.00mmHg
Freezing/Melting Point: Not available.
Autoignition Temperature: Not applicable.
Flash Point: 85 deg C ( 185.00 deg F)
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature: Not available.
Solubility in water: Not available.
Specific Gravity/Density: .9250g/cm3
Molecular Formula: C12H20O2
Molecular Weight: 196.29

Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Stable under normal temperatures and pressures.
Conditions to Avoid:
Incompatible materials, ignition sources, excess heat, strong oxidants.
Incompatibilities with Other Materials:
Strong acids, strong bases, strong oxidizing agents, strong reducing 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# 89-49-6 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
Isopulegyl acetate, mixture of isomers - 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.
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# 89-49-6: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 89-49-6 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 89-49-6 is not listed on the TSCA inventory.
It is for research and development use only.


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):3.5

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:14

8.表面电荷:0

9.复杂度:233

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:3

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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  • 123-35-3

    月桂烯

  • 64-19-7

    乙酸

  • 503-74-2

    异戊酸

  • 2385-77-5

    (+)-香茅醛

  • 108-24-7

    乙酸酐

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