3甲基-6-(1-甲基乙基)-2-环己烯-1-酮

  • 基本信息
  • 制备方法及用途
  • 物化性质
  • 安全信息
  • 毒理性
  • MSDS
  • 海关数据
  • 结构与计算化学
  • 上游产品
  • 下游产品

3甲基-6-(1-甲基乙基)-2-环己烯-1-酮 基本信息

中文名称:
3甲基-6-(1-甲基乙基)-2-环己烯-1-酮 
中文别名:
3甲基-6-(1-甲基乙基)-2-环己烯-1-酮;
胡椒酮;
3-甲基-6-(1-甲基乙基)-2-环己烯-1-酮 
英文名称:
2-Cyclohexen-1-one,3-methyl-6-(1-methylethyl)-
英文别名:
piperitone;
PIPERTONE;
PIPERITONE;
PIPERITONE(SG);
3-methyl-6-(1-methylethyl)-2-cyclohexen-1-one;
P-MENTH-1-EN-3-ONE;
3-Carvomenthenone;
6-isopropyl-3-methyl-2-cyclohexen-1-one;
PIPERITON;
3-methyl-6-isopropylcyclohex-2-en-1-one;
1-Methyl-4-isopropyl-1-cyclohexen-3-one;
PIPERITONE WITH GC;
1-P-MENTHEN-3-ONE;
6-isopropyl-3-methylcyclohex-2-en-1-one;
p-Mentha-1-ene-3-one;
cinchonidine 
CAS No.:
89-81-6
分 子 式:

C10H16O

分 子 量:
152
精确分子量:
152.12000
PSA:
17.07000
BRN:
1907772
InChI:
The Key: YSTPAHQEHQSRJD-VIFPVBQESA-N
危险品标志:

 

风险术语:

 

安全术语:

S24/25;S23

分子结构式:
SDS:
查看

3甲基-6-(1-甲基乙基)-2-环己烯-1-酮 制备方法及用途

制备方法

1. 烟草:BU,56;OR,57;FC,18。 右旋体在臭草油中含量达80%,左旋体存在于多种桉树油如阔叶桉油中,利用减压分馏和重亚硫酸钠加成法分离和提纯取得。

合成制备方法

1. 烟草:BU,56;OR,57;FC,18。 右旋体在臭草油中含量达80%,左旋体存在于多种桉树油如阔叶桉油中,利用减压分馏和重亚硫酸钠加成法分离和提纯取得。

用途简介

1. 少量用于水果、薄荷等食用香精中。 2. 也可用于工业气味掩蔽剂和口腔清洁剂。

用途

1. 少量用于水果、薄荷等食用香精中。

2. 也可用于工业气味掩蔽剂和口腔清洁剂。

3甲基-6-(1-甲基乙基)-2-环己烯-1-酮 物化性质

外观与性状:
透明,淡黄色至黄色液体
密度:
0.93g/cm3
熔点:
-29ºC
沸点:
233ºC
闪点:
90.9ºC
稳定性相关:

1. 存在于烤烟烟叶、白肋烟烟叶、香料烟烟叶中。

2. 天然存在于桉树油、薄荷油、香茅油中。

3. 单环单萜类化合物有一对对映体,均有天然存在,右旋体有樟脑气味。

4. 常以两种光学异构体分别存在于多种精油中。

其它信息:

1. 性状:无色至浅黄色液体,具有辛香薄荷香。

2. 溶解性:几乎不溶于水,溶于乙醇等有机溶剂中。

3. 沸点(ºC):232~235

4. 相对密度:0.9344

5. 折射率:1.4848

6. 左旋体沸点:109.5~110.5(1.99kpa)

7. 相对密度:0.9324

8. 折射率:1.4832

 

3甲基-6-(1-甲基乙基)-2-环己烯-1-酮 安全信息

海关代码:
2914299000
安全说明:
S23

3甲基-6-(1-甲基乙基)-2-环己烯-1-酮 毒理性

CHEMICAL IDENTIFICATION

RTECS NUMBER :
OT0257000
CHEMICAL NAME :
p-Menth-1-en-3-one
CAS REGISTRY NUMBER :
89-81-6
BEILSTEIN REFERENCE NO. :
1907772
LAST UPDATED :
199701
DATA ITEMS CITED :
4
MOLECULAR FORMULA :
C10-H16-O
MOLECULAR WEIGHT :
152.26

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
Standard Draize test
ROUTE OF EXPOSURE :
Administration onto the skin
SPECIES OBSERVED :
Rodent - rabbit
REFERENCE :
FCTXAV Food and Cosmetics Toxicology. (London, UK) V.1-19, 1963-81. For publisher information, see FCTOD7. Volume(issue)/page/year: 16,863,1978 ** ACUTE TOXICITY DATA **
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
2450 mg/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: 16,863,1978
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Subcutaneous
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
1420 mg/kg
TOXIC EFFECTS :
Behavioral - convulsions or effect on seizure threshold
REFERENCE :
FCTXAV Food and Cosmetics Toxicology. (London, UK) V.1-19, 1963-81. For publisher information, see FCTOD7. Volume(issue)/page/year: 16,863,1978
毒理学数据:

 

3甲基-6-(1-甲基乙基)-2-环己烯-1-酮 MSDS


Section I.Chemical Product and Company Identification
    Chemical Name Piperitone
    Portland OR
    Synonym        2-Cyclohexen-1-one, 3-methyl-6-(1-methylethyl)-    
    (CA INDEX NAME); 1-p-Menthen-3-one;
    6-Isopropyl-3-methyl-2-cyclohexen-1-one
    Chemical Formula        C10H16O    
    89-81-6
    CAS Number

Section II.        Composition and Information on Ingredients    
    Chemical Name        CAS Number Percent (%)        TLV/PEL        Toxicology Data    
    Piperitone        89-81-6        Min. 94.0 (GC) Not available.        Rat LD50 (oral) 2450 mg/kg    
    Mouse LD50 (subcutaneous) 1420
    mg/kg

Section III. Hazards Identification
    Acute Health Effects        Irritating to eyes and skin on contact. Inhalation causes irritation of the lungs and respiratory system. Inflammation of the    
    eye is characterized by redness, watering, and itching. Skin inflammation is characterized by itching, scaling, reddening, or,
    occasionally, blistering.
    Follow safe industrial hygiene practices and always wear proper protective equipment when handling this compound.
    Chronic Health Effects        CARCINOGENIC EFFECTS : Not available.    
    MUTAGENIC EFFECTS : Not available.
    TERATOGENIC EFFECTS : Not available.
    DEVELOPMENTAL TOXICITY: Not available.
    Repeated or prolonged exposure to this compound is not known to aggravate existing medical conditions.

Section IV.        First Aid Measures    
    Eye Contact        Check for and remove any contact lenses. In case of contact, immediately flush eyes with plenty of water for at least 15    
    minutes. Get medical attention.
    Skin Contact        In case of contact, immediately flush skin with plenty of water. Remove contaminated clothing and shoes. Wash clothing    
    before reuse. Thoroughly clean shoes before reuse. Get medical attention.
    If the victim is not breathing, perform mouth-to-mouth resuscitation. Loosen tight clothing such as a collar, tie, belt or
    Inhalation
    waistband. If breathing is difficult, oxygen can be administered. Seek medical attention if respiration problems do not
    improve.
    INDUCE VOMITING by sticking finger in throat. Lower the head so that the vomit will not reenter the mouth and throat.
    Ingestion
    Loosen tight clothing such as a collar, tie, belt or waistband. If the victim is not breathing, perform mouth-to-mouth
    resuscitation. Examine the lips and mouth to ascertain whether the tissues are damaged, a possible indication that the toxic
    material was ingested; the absence of such signs, however, is not conclusive.

Section V.        Fire and Explosion Data    
    Not available.
    Combustible.        Auto-Ignition    
    Flammability
    Flash Points        Flammable Limits        Not available.    
    Not available.
    These products are toxic carbon oxides (CO, CO2).
    Combustion Products
    Fire Hazards        Not available.    
    Risks of explosion of the product in presence of mechanical impact: Not available.
    Explosion Hazards
    Risks of explosion of the product in presence of static discharge: Not available.
    Fire Fighting Media
    SMALL FIRE: Use DRY chemical powder.
    LARGE FIRE: Use water spray, fog or foam. DO NOT use water jet.
    and Instructions
    Consult with local fire authorities before attempting large scale fire-fighting operations.
    Continued on Next Page
    Piperitone

Section VI.        Accidental Release Measures    
    Spill Cleanup        Combustible material. Irritating material.    
    Keep away from heat. Mechanical exhaust required. Stop leak if without risk. Finish cleaning the spill by rinsing any
    Instructions
    contaminated surfaces with copious amounts of water. Consult federal, state, and/or local authorities for assistance on
    disposal.

Section VII. Handling and Storage
    COMBUSTIBLE. IRRITANT. Keep away from heat. Mechanical exhaust required. Avoid excessive heat and light. Do not
    Handling and Storage
    breathe gas/fumes/ vapor/spray.
    Information
    Always store away from incompatible compounds such as oxidizing agents.

Section VIII. Exposure Controls/Personal Protection
    Provide exhaust ventilation or other engineering controls to keep the airborne concentrations of vapors below their respective
    Engineering Controls
    threshold limit value. Ensure that eyewash station and safety shower is proximal to the work-station location.
    Splash goggles. Lab coat. Vapor respirator. Boots. Gloves. Suggested protective clothing might not be sufficient; consult a
    Personal Protection
    specialist BEFORE handling this product. Be sure to use a MSHA/NIOSH approved respirator or equivalent.
    Exposure Limits        Not available.    

Section IX. Physical and Chemical Properties
    Liquid. (Clear, light yellow ~ yellow.)        Solubility    
    Physical state @ 20°C        Insoluble in water.    
    0.94 (water=1)
    Specific Gravity
    Molecular Weight        152.23        Partition Coefficient    
    LOG Pow: 2.5
    Boiling Point        235°C (455°F)        Vapor Pressure        Not available.    
    -29°C (-20.2°F)        Not available.    
    Melting Point        Vapor Density    
    Refractive Index        1.48        Volatility        Not available.    
    Not available.        Not available.    
    Critical Temperature        Odor    
    Viscosity        Not available.        Taste        Not available.    

Section X.        Stability and Reactivity Data    

This material is stable if stored under proper conditions. (See Section VII for instructions)
    Stability
    Conditions of Instability        Avoid excessive heat and light.    
    Incompatibilities
    Reactive with oxidizing agents.

Section XI. Toxicological Information
    OT0257000
    RTECS Number
    Eye Contact. Ingestion. Inhalation.
    Routes of Exposure
    Rat LD50 (oral) 2450 mg/kg
    Toxicity Data
    Mouse LD50 (subcutaneous) 1420 mg/kg
    CARCINOGENIC EFFECTS : Not available.
    Chronic Toxic Effects
    MUTAGENIC EFFECTS : Not available.
    TERATOGENIC EFFECTS : Not available.
    DEVELOPMENTAL TOXICITY: Not available.
    Repeated or prolonged exposure to this compound is not known to aggravate existing medical conditions.
    Irritating to eyes and skin on contact. Inhalation causes irritation of the lungs and respiratory system. Inflammation of the eye
    Acute Toxic Effects
    is characterized by redness, watering, and itching. Skin inflammation is characterized by itching, scaling, reddening, or,
    occasionally, blistering.
    Follow safe industrial hygiene practices and always wear proper protective equipment when handling this compound.

Section XII.        Ecological Information    
    Ecotoxicity        Not available.    
    Not available.
    Environmental Fate
    Continued on Next Page
    Piperitone

Section XIII. Disposal Considerations
    Waste Disposal        Recycle to process, if possible. Consult your local regional authorities. You may be able to dissolve or mix material with a    
    combustible solvent and burn in a chemical incinerator equipped with an afterburner and scrubber system. Observe all
    federal, state and local regulations when disposing of the substance.

Section XIV. Transport Information
    Not a DOT controlled material (United States).
    DOT Classification
    PIN Number        Not applicable.    
    Proper Shipping Name        Not applicable.    
    Packing Group (PG)        Not applicable.    
    DOT Pictograms

Section XV. Other Regulatory Information and Pictograms
    TSCA Chemical Inventory        This compound is ON the EPA Toxic Substances Control Act (TSCA) inventory list.    
    (EPA)
    WHMIS Classification        CLASS B-3: Combustible liquid with a flash point between 37.8°C (100°F) and 93.3°C (200°F).    
    On DSL.
    (Canada)
    EINECS Number (EEC) 201-942-7
    EEC Risk Statements        R36/37/38- Irritating to eyes, respiratory system and skin.    


SECTION 16 - ADDITIONAL INFORMATION
N/A

3甲基-6-(1-甲基乙基)-2-环己烯-1-酮 海关数据

中国海关编码:2914299000

概述:
2914299000. 其他不含其他含氧基的环烷酮、环烯酮或环萜烯酮. 增值税率:17.0%. 退税率:13.0%. 监管条件:无. 最惠国关税:5.5%. 普通关税:30.0%
申报要素:
品名, 成分含量, 用途, 丙酮报明包装
摘要/Summary:
2914299000. other cyclanic, cyclenic or cyclotherpenic ketones without other oxygen function. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:5.5%. General tariff:30.0%

3甲基-6-(1-甲基乙基)-2-环己烯-1-酮 分子结构与计算化学数据

计算化学数据

1.疏水参数计算参考值(XlogP):2.2

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:1

5.互变异构体数量:8

6.拓扑分子极性表面积17.1

7.重原子数量:11

8.表面电荷:0

9.复杂度:189

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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