(±)-茉莉酸

  • 基本信息
  • 物化性质
  • 安全信息
  • MSDS
  • 结构与计算化学

(±)-茉莉酸 基本信息

中文名称:
(±)-茉莉酸 
中文别名:
(±)-茉莉酸;
(+/-)-茉莉酸;
(±)-1Α,2Β-3-氧-2-(顺-2-戊烯基)环戊烷乙酸 
英文名称:
Cyclopentaneaceticacid, 3-oxo-2-(2Z)-2-penten-1-yl-, (1R,2R)-rel-
英文别名:
(+/-)-JASMONIC ACID;
(+/-)(1R,2R)-3-oxo-2-[(2Z)-2-pentenyl]cyclopentaneacetic acid;
jasmonic acid;
(3RS,7RS)-(+/-)-Jasmonic acid;
trans-jasmonic acid;
(+/-)-(3R,7R)-jasmonic acid;
3-OXO-2-(2-PENTENYL)CYCLOPENTANEACETIC ACID;
3-(CARBOXYMETHYL)-2-(2-PENTENYL)CYCLOPENTANONE;
(1R,2R)-rel-3-Oxo-2-(2Z)-2-pentenylcyclopentaneacetic acid;
[+/-]-1ALPHA,2BETA-3-OXO-2-[CIS-2-PENTENYL]CYCLOPENTANEACETIC ACID 
CAS No.:
77026-92-7
分 子 式:
C12H18O3
分 子 量:
210.27
精确分子量:
196.10995
PSA:
54.37000
MDL:
MFCD04221274
InChI:
The Key: ZNJFBWYDHIGLCU-CMIOBCHKSA-N
风险术语:
36/37/38
分子结构式:
SDS:
查看

(±)-茉莉酸 物化性质

密度:
1.07
沸点:
160C
折射率:
1.49
存储条件/存储方法:

2-8 ºC保存。

稳定性相关:

远离氧化物

其它信息:

1.       性状:未确定

2.       密度(g/mL,25/4):1.07

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):160

6.       沸点(ºC,5.2kPa):未确定

7.       折射率:未确定

8.       闪点(ºC):未确定

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:未确定

(±)-茉莉酸 安全信息

危险类别码:
36/37/38
安全说明:
26-36
危险标志:
Xi

(±)-茉莉酸 MSDS


Section I.Chemical Product and Company Identification
    Chemical Name (+/-)-Jasmonic Acid
    Portland OR
    Synonym        3-(Carboxymethyl)-2-(2-pentenyl)cyclopentanone;    
    3-Oxo-2-(2-pentenyl)cyclopentaneacetic Acid
    C12H18O3
    Chemical Formula
    CAS Number        77026-92-7    

Section II.        Composition and Information on Ingredients    
    Toxicology Data
    Chemical Name        CAS Number Percent (%)        TLV/PEL    
    (+/-)-Jasmonic Acid        77026-92-7        Min. 98.0 (T) Not available.        Not available.    

Section III. Hazards Identification
    Acute Health Effects        No specific information is available in our data base regarding the toxic effects of this material for humans. However,    
    exposure to any chemical should be kept to a minimum. Skin and eye contact may result in irritation. May be harmful if
    inhaled or ingested. Always follow safe industrial hygiene practices and wear proper protective equipment when handling
    this compound.
    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    
    Check for and remove any contact lenses. In case of contact, immediately flush eyes with plenty of water for at least 15
    Eye Contact
    minutes. Get medical attention.
    In case of contact, immediately flush skin with plenty of water. Remove contaminated clothing and shoes. Wash clothing
    Skin Contact
    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.
    Ingestion        INDUCE VOMITING by sticking finger in throat. Lower the head so that the vomit will not reenter the mouth and throat.    
    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.
    May be combustible at high temperature.        Auto-Ignition    
    Flammability
    Flash Points        Flammable Limits        Not available.    
    Not available.
    Combustion Products        These products are toxic carbon oxides (CO, CO2).    
    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
    (+/-)-Jasmonic Acid

Section VI.        Accidental Release Measures    
    Spill Cleanup        Absorb with an inert material and put the spilled material in an appropriate waste disposal. Finish cleaning the spill by rinsing    
    any contaminated surfaces with copious amounts of water. Consult federal, state, and/or local authorities for assistance on
    Instructions
    disposal.

Section VII. Handling and Storage
    Handling and Storage        Keep away from heat. Mechanical exhaust required. When not in use, tightly seal the container and store in a dry, cool    
    place. Avoid excessive heat and light. Do not breathe gas/fumes/ vapor/spray.
    Information

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.
    Not available.
    Exposure Limits

Section IX. Physical and Chemical Properties
    Physical state @ 20°C        Liquid. (Clear, yellow)        Solubility    
    Not available.
    1.07 (water=1)
    Specific Gravity
    Molecular Weight        210.27        Partition Coefficient        Not available.    
    Boiling Point        Not available.        Vapor Pressure        Not available.    
    Not available.        Not available.    
    Melting Point        Vapor Density    
    Refractive Index        1.4860 - 1.4900        Volatility        Not available.    
    Not available.        Not available.    
    Critical Temperature        Odor    
    Not available.        Not available.    
    Viscosity        Taste    

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 strong oxidizing agents.

Section XI. Toxicological Information
    Not available.
    RTECS Number
    Eye Contact. Ingestion. Inhalation.
    Routes of Exposure
    Not available.
    Toxicity Data
    Chronic Toxic 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.
    No specific information is available in our data base regarding the toxic effects of this material for humans. However,
    Acute Toxic Effects
    exposure to any chemical should be kept to a minimum. Skin and eye contact may result in irritation. May be harmful if
    inhaled or ingested. Always follow safe industrial hygiene practices and wear proper protective equipment when handling this
    compound.
    Follow safe industrial hygiene practices and always wear proper protective equipment when handling this compound.

Section XII.        Ecological Information    
    Ecotoxicity        Not available.    
    Environmental Fate        Not available.    
    Continued on Next Page
    (+/-)-Jasmonic Acid

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 product is NOT on the EPA Toxic Substances Control Act (TSCA) inventory. The following notices are required by 40    
    CFR 720.36 (C) for those products not on the inventory list:
    (EPA)
    (i) These products are supplied solely for use in research and development by or under the supervision of a technically
    qualified individual as defined in 40 CFR 720.0 et sec.
    (ii) The health risks of these products have not been fully determined. Any information that is or becomes available will be
    supplied on an MSDS sheet.
    WHMIS Classification        Not controlled under WHMIS (Canada).    
    (Canada)
    EINECS Number (EEC)        Not available.    
    EEC Risk Statements        Not available.    


SECTION 16 - ADDITIONAL INFORMATION
N/A

(±)-茉莉酸 分子结构与计算化学数据

分子结构数据

1   摩尔折射率:57.86

2   摩尔体积(m3/mol):198.1

3   等张比容(90.2K):492.0

4   表面张力(dyne/cm):38.0

5 极化率(10-24cm3):22.74

计算化学数据

1、   疏水参数计算参考值(XlogP):

2、   氢键供体数量:

3、   氢键受体数量:

4、   可旋转化学键数量:

5、   拓扑分子极性表面积(TPSA):

6、   重原子数量:

7、   表面电荷:

8、   复杂度:

9、   同位素原子数量:0

10、   确定原子立构中心数量:0

11、   不确定原子立构中心数量:0

12、   确定化学键立构中心数量:0

13、   不确定化学键立构中心数量:0

14、   共价键单元数量:1

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