5-甲基-3-庚酮肟

5-甲基-3-庚酮肟 基本信息
CAS号 22457-23-4 分子式 C8H17NO
分子量 143.22700 精确质量  143.13100
PSA  32.59000 LogP  2.66280

基本信息 展开↓

CAS号:
22457-23-4
3D弹球模型:
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分子式:
C8H17NO
分子量:
143.22700
中文名称:
5-甲基-3-庚酮肟
英文名称:
N-(5-methylheptan-3-ylidene)hydroxylamine
中文别名:
5-甲基-3-庚酮肟;
百部酮
英文别名:
N-(5-methylheptan-3-ylidene)hydroxylamine;
5-methyl-3-heptanone oxime;
EINECS 245-010-8;
3-Methyl-5-heptanone oxime;
Ethyl 2-methylbutyl ketoxime;
5-Methyl-Heptan-3-on-Oxim;
5-Methylheptan-3-one oxime;
Ethyl 2-methylbutyl ketoxine;
Stemone
精确分子量/精确质量:
143.13100
极性分子表面积/PSA:
32.59000
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:
245-010-8
InChI:
The Key: CBVWMGCJNPPAAR-UHFFFAOYSA-N

物化性质展开↓

密度:
0.89g/cm3
沸点:
220.8ºC at 760mmHg
闪点:
119.6ºC
折射率:
1.445
蒸汽压:
0.0414mmHg at 25°C

安全信息展开↓

海关代码:
2928000090

毒理性展开↓

CHEMICAL IDENTIFICATION

RTECS NUMBER :
MJ7430000
CHEMICAL NAME :
3-Heptanone, 5-methyl-, oxime
CAS REGISTRY NUMBER :
22457-23-4
LAST UPDATED :
199701
DATA ITEMS CITED :
4
MOLECULAR FORMULA :
C8-H17-N-O

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 :
3800 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
FCTOD7 Food and Chemical Toxicology. (Pergamon Press Inc., Maxwell House, Fairview Park, Elmsford, NY 10523) V.20- 1982- Volume(issue)/page/year: 30,87S,1992
TYPE OF TEST :
LDLo - Lowest published lethal dose
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 :
FCTOD7 Food and Chemical Toxicology. (Pergamon Press Inc., Maxwell House, Fairview Park, Elmsford, NY 10523) V.20- 1982- Volume(issue)/page/year: 30,87S,1992 *** NIOSH STANDARDS DEVELOPMENT AND SURVEILLANCE DATA *** NIOSH OCCUPATIONAL EXPOSURE SURVEY DATA : NOES - National Occupational Exposure Survey (1983) NOES Hazard Code - E0102 No. of Facilities: 256 (estimated) No. of Industries: 2 No. of Occupations: 5 No. of Employees: 2982 (estimated) No. of Female Employees: 2071 (estimated)

MSDS 展开↓

    Version 1.2
    Regulation (EC) No 1907/2006

    1 - Product and Company Information

    Product Name        5-METHYL-3-HEPTANONE OXIME - 250 MG    

    2 - Hazards Identification

    SPECIAL INDICATION OF HAZARDS TO HUMANS AND THE ENVIRONMENT
    Not hazardous according to Directive 67/548/EEC.

    3 - Composition/Information on Ingredients

    Product Name        CAS #        EC no        Annex I    
    Index Number
    5-METHYL-3-HEPTANONE OXIME        22457-23-4 245-010-8 None    
    Formula        C8H17NO    
    Molecular Weight 143,2300 AMU
    Synonyms        3-Heptanone, 5-methyl-, oxime, * Ethyl    
    2-methylbutyl ketoxine

    4 - First Aid Measures

    AFTER INHALATION
    If inhaled, remove to fresh air. If breathing becomes difficult,
    call a physician.
    AFTER SKIN CONTACT
    In case of contact, immediately wash skin with soap and copious
    amounts of water.
    AFTER EYE CONTACT
    In case of contact with eyes, flush with copious amounts of
    water for at least 15 minutes. Assure adequate flushing by
    separating the eyelids with fingers. Call a physician.
    AFTER INGESTION
    If swallowed, wash out mouth with water provided person is
    conscious. Call a physician.

    5 - Fire Fighting Measures
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    EXTINGUISHING MEDIA
    Suitable: Water spray. Carbon dioxide, dry chemical powder, or
    appropriate foam.
    SPECIAL RISKS
    Specific Hazard(s): Emits toxic fumes under fire conditions.
    SPECIAL PROTECTIVE EQUIPMENT FOR FIREFIGHTERS
    Wear self-contained breathing apparatus and protective clothing
    to prevent contact with skin and eyes.

    6 - Accidental Release Measures

    METHODS FOR CLEANING UP
    Absorb on sand or vermiculite and place in closed containers for
    disposal. Ventilate area and wash spill site after material
    pickup is complete.

    7 - Handling and Storage

    HANDLING
    Directions for Safe Handling: Avoid inhalation. Avoid contact
    with eyes, skin, and clothing. Avoid prolonged or repeated
    exposure.
    STORAGE
    Conditions of Storage: Keep tightly closed.

    8 - Exposure Controls / Personal Protection

    ENGINEERING CONTROLS
    Safety shower and eye bath. Mechanical exhaust required.
    GENERAL HYGIENE MEASURES
    Wash thoroughly after handling.
    PERSONAL PROTECTIVE EQUIPMENT
    Respiratory Protection: Use respirators and components tested and
    approved under appropriate government standards such as NIOSH (US)
    or CEN (EU). Respiratory protection is not required. Where
    protection is desired, use multi-purpose combination (US) or type
    ABEK (EN 14387) respirator cartridges.
    Hand Protection: Protective gloves.
    Eye Protection: Chemical safety goggles.

    9 - Physical and Chemical Properties

    Appearance        Physical State: Liquid    
    Property        Value        At Temperature or Pressure    
    pH        N/A    
    BP/BP Range        N/A    
    MP/MP Range        N/A    
    Flash Point        N/A    
    Flammability        N/A    
    Autoignition Temp        N/A    
    Oxidizing Properties        N/A    
    Explosive Properties        N/A    
    ALDRICH        www.molbase.com    
    Explosion Limits        N/A    
    Vapor Pressure        N/A    
    Partition Coefficient Log Kow: 2,871
    Viscosity        N/A    
    Vapor Density        N/A    
    Saturated Vapor Conc. N/A
    Evaporation Rate        N/A    
    Bulk Density        N/A    
    Decomposition Temp.        N/A    
    Solvent Content        N/A    
    Water Content        N/A    
    Surface Tension        N/A    
    Conductivity        N/A    
    Miscellaneous Data        N/A    
    Solubility        N/A    

    10 - Stability and Reactivity

    STABILITY
    Stable: Stable.
    Materials to Avoid: Strong oxidizing agents.
    HAZARDOUS DECOMPOSITION PRODUCTS
    Hazardous Decomposition Products: Carbon monoxide, Carbon dioxide,
    Nitrogen oxides.
    HAZARDOUS POLYMERIZATION
    Hazardous Polymerization: Will not occur

    11 - Toxicological Information

    ACUTE TOXICITY
    LD50
    Oral
    Rat
    3800,000000 mg/kg
    SENSITIZATION
    Sensitization: Possible sensitizer.
    Skin: Prolonged or repeated exposure may cause allergic
    reactions in certain sensitive individuals. The preceding data,
    or interpretation of data, was determined using Quantitative
    Structure Activity Relationship (QSAR) modeling.
    SIGNS AND SYMPTOMS OF EXPOSURE
    To the best of our knowledge, the chemical, physical, and
    toxicological properties have not been thoroughly investigated.
    ROUTE OF EXPOSURE
    Skin Contact: May cause skin irritation.
    Skin Absorption: May be harmful if absorbed through the skin.
    Eye Contact: May cause eye irritation.
    Inhalation: Material may be irritating to mucous membranes and
    upper respiratory tract. May be harmful if inhaled.
    Ingestion: May be harmful if swallowed.

    12 - Ecological Information

    No data available.
    ALDRICH        www.molbase.com    

    13 - Disposal Considerations

    SUBSTANCE DISPOSAL
    Contact a licensed professional waste disposal service to dispose
    of this material. Dissolve or mix the material with a combustible
    solvent and burn in a chemical incinerator equipped with an
    afterburner and scrubber. Observe all federal, state, and local
    environmental regulations.

    14 - Transport Information

    RID/ADR
    Non-hazardous for road transport.
    IMDG
    Non-hazardous for sea transport.
    IATA
    Non-hazardous for air transport.

    15 - Regulatory Information

    Not hazardous according to Directive 67/548/EEC.

    16 - Other Information

    WARRANTY
    The above information is believed to be correct but does not
    purport to be all inclusive and shall be used only as a guide. The
    information in this document is based on the present state of our
    knowledge and is applicable to the product with regard to
    appropriate safety precautions. It does not represent any
    guarantee of the properties of the product. Inc.,
    shall not be held liable for any damage resulting from handling or
    from contact with the above product. See reverse side of invoice
    or packing slip for additional terms and conditions of sale.
    Copyright 2010 Co. License granted to make
    unlimitedpaper copies for internal use only.
    DISCLAIMER
    For R&D use only. Not for drug, household or other uses.
    ALDRICH        www.molbase.com    


SECTION 16 - ADDITIONAL INFORMATION
N/A

海关数据查看详细

中国海关编码:2928000090

概述:
2928000090 其他肼(联氨)及胲(羟胺)的有机衍生物。监管条件:无。增值税率:17.0%。退税率:9.0%。最惠国关税:6.5%。普通关税:20.0%
申报要素:
品名, 成分含量, 用途
摘要/Summary:
2928000090 other organic derivatives of hydrazine or of hydroxylamine VAT:17.0% Tax rebate rate:9.0% Supervision conditions:none MFN tariff:6.5% General tariff:20.0%

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):2.5

2.氢键供体数量:1

3.氢键受体数量:2

4.可旋转化学键数量:4

5.互变异构体数量:4

6.拓扑分子极性表面积:32.6

7.重原子数量:10

8.表面电荷:0

9.复杂度:110

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:1

15.共价键单元数量:1

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