3-甲基-2-氧基戊酸

3-甲基-2-氧基戊酸 基本信息
CAS号 1460-34-0 分子式 C6H10O3
分子量 130.14200 精确质量  130.06300
PSA  54.37000 LogP  0.68620

等价的CAS号:

1460-34-0,39748-49-7,61748-89-8,24809-08-3

基本信息 展开↓

CAS号:
1460-34-0
3D弹球模型:
立即前往扯扯看
分子式:
C6H10O3
分子量:
130.14200
中文名称:
3-甲基-2-氧基戊酸
英文名称:
3-methyl-2-oxovaleric acid
中文别名:
3-甲基-2-氧基戊酸;
3-甲基-2-氧代戊酸;
DL-3-甲基-2-氧戊酸
英文别名:
3-methyl-2-oxovaleric acid;
2-Oxo-3-methylvaleric acid;
2-KETO-3-METHYLVALERIC ACID;
3-METHYL-2-OXOVALERIC ACID;
METHYLETHYLPYRUVIC ACID
精确分子量/精确质量:
130.06300
极性分子表面积/PSA:
54.37000
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。
EINECS:
215-955-0
InChI:
InChI=1/C6H10O3.Na/c1-3-4(2)5(7)6(8)9;/h4H,3H2,1-2H3,(H,8,9);/q;+1/p-1

物化性质展开↓

密度:
1.087g/cm3
熔点:
42°C
沸点:
84 °C / 18mmHg
闪点:
83.3ºC
蒸汽压:
0.239mmHg at 25°C
存储条件/存储方法:

保持贮藏器密封、储存在阴凉、干燥的地方,确保工作间有良好的通风或排气装置

稳定性相关:

如果遵照规格使用和储存则不会分解,未有已知危险反应,避免氧化物

其它信息:

1.       性状:未确定。

2.       密度(g/mL,25/4): 未确定

3.       相对蒸汽密度(g/mL,空气=1):未确定

4.       熔点(ºC):42

5.       沸点(ºC,常压):84

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

安全信息展开↓

危险类别码:
R36/37/38
安全说明:
S26-S36/37/39-S36
危险标志:
Xi: Irritant;

合成路线查看所有的合成路线

  • 52316-75-3

    52316-75-3

  • ~48%

  • 1460-34-0

    3-甲基-2-氧基戊酸

  • 319-78-8

    D-异亮氨酸

  • ~39%

  • 1460-34-0

    3-甲基-2-氧基戊酸

  • 2546-69-2

    4-butan-2-yl-2-(trifluoromethyl)-2H-1,3-oxazol-5-one

  • ~10%

  • 1460-34-0

    3-甲基-2-氧基戊酸

毒理性展开↓

生态数据:

对是水稍微有危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↓


Section I.Chemical Product and Company Identification
    Chemical Name 3-Methyl-2-oxovaleric Acid
    Portland OR
    Synonym
    2-Keto-3-methyl-n-pentanoic Acid
    Chemical Formula
    CH 3 CH 2 CH(CH 3 )COCOOH
    CAS Number
    1460-34-0
    (International)

Section II.        Composition and Information on Ingredients    
    Chemical Name        CAS Number Percent (%)        TLV/PEL        Toxicology Data    
    3-Methyl-2-oxovaleric Acid        Min. 90.0        Not available.        Not available.    
    1460-34-0
    (Tit.)

Section III.        Hazards Identification    
    Acute Health Effects
    Irritating to eyes and skin on contact. Inhalation causes irritation of the lungs and respiratory system . Inflam m ation of
    the eye is characterized by redness, w atering, and itching. Skin inflam m ation 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
    C heck for and rem ove any contact lenses. In case of contact, im m ediately flush eyes w ith plenty of w ater for at least 15
    minutes. Get medical attention.
    Skin Contact
    In case of contact, im m ediately flush skin w ith plenty of w ater. Rem ove contam inated clothing and shoes. W ash
    clothing before reuse. Thoroughly clean shoes before reuse. Get medical attention.
    Inhalation
    If the victim is not breathing, perform m outh-to-m outh resuscitation. Loosen tight clothing such as a collar, tie, belt or
    w aistband. If breathing is difficult, oxygen can be adm inistered. Seek m edical attention if respiration problem s do not
    improve.
    Ingestion
    IN D U C E V O M ITIN G by sticking finger in throat. Low er the head so that the vom it w ill not reenter the m outh and throat.
    Loosen tight clothing such as a collar, tie, belt or w aistband. If the victim is not breathing, perform m outh-to-m outh
    resuscitation. Exam ine the lips and m outh to ascertain w hether the tissues are dam aged, a possible in dication that the
    toxic material was ingested; the absence of such signs, however, is not conclusive.

Section V.        Fire and Explosion Data    
    Auto-Ignition
    Flammability        Not available.    
    May be combustible at high temperature.
    Flash Points        Flammable Limits    
    Not available.
    Not available.
    Combustion Products
    These products are toxic carbon oxides (CO, CO        2 ).    
    Fire Hazards
    Not available.
    Explosion Hazards
    Risks of explosion of the product in presence of mechanical impact: Not available.
    Risks of explosion of the product in presence of static discharge: Not available.
    Fire Fighting Media
    SMALL FIRE: Use DRY chemical powder.
    and Instructions        LARGE FIRE: Use water spray, fog or foam. DO NOT use water jet.    
    Consult with local fire authorities before attempting large scale fire-fighting operations.
    Continued on Next Page
    3-Methyl-2-oxovaleric Acid

Section VI.        Accidental Release Measures    
    Spill Cleanup
    Irritating material.
    Instructions        U se a shovel to put the m aterial into a convenient w aste disposal container. Finish cleaning the spill by rinsing any    
    contam inated surfaces w ith copious am ounts of w ater. C onsult federal, state, and/or local authorities for assistance on
    disposal.

Section VII.        Handling and Storage    
    Handling and Storage
    IRRITA N T. REFRIG ERA TE. K eep aw ay from heat. M ech anical exhaust required.        W hen not in use, tightly seal the    
    container and store in a dry, cool place. Avoid excessive heat and light. Do not breathe dust.
    Information
    Always store away from incompatible compounds such as oxidizing agents.

Section VIII.        Exposure Controls/Personal Protection    
    Engineering Controls
    U se process enclosures, local exhaust ventilation, or other engineering controls to keep airborne levels below
    recom m ended exposure lim its. If user operations generate dust, fum e or m ist, use ventilation to keep exposure to
    airborne contaminants below the exposure limit.
    Personal Protection
    Splash goggles. Lab coat. D ust respirator. Boots. G loves. Suggested protective clothing m ight not be sufficient;
    consult a 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    
    Physical state @ 20°C        Solubility    
    Solid. (White Lumps.)
    Not available.
    Specific Gravity        Not available.    
    Molecular Weight        Partition Coefficient    
    130.14
    Not available.
    Boiling Point        Vapor Pressure    
    84°C (183.2°F) @ 18 mmHg        Not applicable.    
    Melting Point        Vapor Density    
    42°C (107.6°F)        Not available.    
    Refractive Index        Volatility    
    Not available.        Not available.    
    Critical Temperature        Odor    
    Not available.        Not available.    
    Viscosity        Taste    
    Not available.        Not available.    

Section X.        Stability and Reactivity Data    
    Stability

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

Section XI.        Toxicological Information    
    RTECS Number
    Not available.
    Routes of Exposure
    Eye Contact. Ingestion. Inhalation.
    Toxicity Data
    Not available.
    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.
    Acute Toxic Effects
    Irritating to eyes and skin on contact. Inhalation causes irritation of the lungs and respiratory system . Inflam m ation of
    the eye is characterized by redness, w atering, and itching. Skin inflam m ation is characterized by itching, scaling,
    reddening, or, occasionally, blistering.
    Follow safe industrial hygiene practices and always wear proper protective equipment when handling this compound.
    Continued on Next Page
    3-Methyl-2-oxovaleric Acid

Section XII.        Ecological Information    
    Ecotoxicity
    Not available.
    Environmental Fate
    Not available.

Section XIII.        Disposal Considerations    
    Waste Disposal        Recycle to process, if possible. C onsult your local regional authorities. You m ay be able to dissolve or m ix m aterial w ith    
    a com bustible solvent and burn in a chem ical incinerator equipped w ith an afterburner and scrubber system . O bserve all
    federal, state and local regulations when disposing of the substance.

Section XIV.        Transport Information    
    DOT Classification
    Not a DOT controlled material (United States).
    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
    T h is p r o d u c t is NOT o n t h e E P A T o x ic S u b s t a n c e s C o n t r o l A c t (T S C A ) in v e n t o r y . T h e f o llo w in g n o t ic e s a r e r e q u ir e d b y 4 0
    (EPA)        CFR 720.36 (C) for those products not on the inventory list:    
    (i) These products are supplied solely for use in research and developm ent 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 determ ined. A ny inform ation that is or becom es available w ill
    be supplied on an MSDS sheet.
    WHMIS Classification
    Not available. Not available.
    (Canada)
    EINECS Number (EEC)
    215-955-0
    EEC Risk Statements
    R36/37/38- Irritating to eyes, respiratory system and skin.
    Japanese Regulatory Data
    ENCS No. (2)-1503

Section XVI.
    Version 1.0
    Validated on 3/1/2007.


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:31.39

2、   摩尔体积m3/mol119.6

3、   等张比容90.2K295.1

4、   表面张力dyne/cm36.9

5、   介电常数:无可用

6、   偶极距10-24cm3:无可用

7、   极化率:12.44

计算化学数据


1.疏水参数计算参考值(XlogP):1.1

2.氢键供体数量:1

3.氢键受体数量:3

4.可旋转化学键数量:3

5.互变异构体数量:2

6.拓扑分子极性表面积54.4

7.重原子数量:9

8.表面电荷:0

9.复杂度:128

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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