2,3-己二酮

2,3-己二酮 基本信息
CAS号 3848-24-6 分子式 C6H10O2
分子量 114.14200 精确质量  114.06800
PSA  34.14000 LogP  0.94460

基本信息 展开↓

CAS号:
3848-24-6
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分子式:
C6H10O2
分子量:
114.14200
中文名称:
2,3-己二酮
英文名称:
hexane-2,3-dione
中文别名:
2,3-己二酮;
乙醯丁醯;
乙酰丁酰;
Ω-6-十六烯酸内酯;
2,3-已二酮
英文别名:
hexane-2,3-dione;
2,3-Hexanedione;
Acetyl butyryl;
2,3-HEXANEDIONE
精确分子量/精确质量:
114.06800
极性分子表面积/PSA:
34.14000
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:
MFCD00009398
EINECS:
223-350-8
PubChem:
24901146
BRN:
1699896
InChI:
InChI=1/C6H10O2/c1-3-4-6(8)5(2)7/h3-4H2,1-2H3

生产制备方法及用途展开↓

制备方法


1.丙酰基醛与乙酰乙酸乙酯经缩和氧化、水解、脱羧等反应而制得;也可通过甲丁酮或乙丙酮产生肟的方法合成。2.由丙醛与乙酰乙酸乙酯缩合,然后经氧化、水解,脱羧得到产物。还可以用甲基丁基酮或乙丙酮转化为单肟,再水解成2,3-己二酮。也可以由羟基丙酮与丙醛,酸催化缩合转化。

用途简介


为丁二酮的同系物具有类似乳脂奶油香气而广泛得到应用。各种食品香精都可应用,第二次世界大战前此化合物已在日化香精的配制中开始应用。为丁二酮的同系物。其乳脂奶油香气被广泛用于各种食品。饮料及冰制食品香精用量可达 6mg/kg,甜食品及烘烤食品香精用量可达 3mg/kg。用作皂用香精、洗涤剂香精、香水香精、膏霜类香精等。

物化性质展开↓

外观与性状:
黄色液体
密度:
0.934 g/mL at 25 °C(lit.)
熔点:
-30 °C
沸点:
128 °C(lit.)
闪点:
83 °F
折射率:
n20/D 1.412(lit.)
蒸汽密度:
3.9 (vs air)

安全信息展开↓

包装等级:
III
风险类别:
3
海关代码:
2914190090
WGK_Germany:
2
德国有关水污染物质的分类清单
危险类别码:
R10;R36/37/38
安全说明:
S26-S36/37/39-S16
RTECS号:
MO3140000
安全标志:
S26:万一接触眼睛,立即使用大量清水冲洗并送医诊治。
:
S16:远离火源。
危险标志:
Xi:Irritant;

合成路线查看所有的合成路线

  • 108-24-7

    乙酸酐

  • +

  • 123-72-8

    丁醛

  • ~76%

  • 3848-24-6

    2,3-己二酮

  • +

  • 5455-24-3

    4,5-辛二酮

  • 108-24-7

    乙酸酐

  • +

  • 123-72-8

    丁醛

  • ~60%

  • 3848-24-6

    2,3-己二酮

  • +

  • 5455-24-3

    4,5-辛二酮

  • 123-72-8

    丁醛

  • ~60%

  • 3848-24-6

    2,3-己二酮

  • +

  • 5455-24-3

    4,5-辛二酮

化学图谱

  1. 2,3-己烷二酮红外图谱(IR1)

  2. 2,3-己烷二酮红外图谱(IR2)

  3. 2,3-己烷二酮核磁图(1HNMR)

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毒理性展开↓

CHEMICAL IDENTIFICATION

RTECS NUMBER :
MO3140000
CHEMICAL NAME :
2,3-Hexanedione
CAS REGISTRY NUMBER :
3848-24-6
BEILSTEIN REFERENCE NO. :
1699896
LAST UPDATED :
199710
DATA ITEMS CITED :
5
MOLECULAR FORMULA :
C6-H10-O2
MOLECULAR WEIGHT :
114.16
WISWESSER LINE NOTATION :
3VV1

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: 17,697,1979 ** ACUTE TOXICITY DATA **
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
>5 gm/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: 17,697,1979
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
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 :
FCTXAV Food and Cosmetics Toxicology. (London, UK) V.1-19, 1963-81. For publisher information, see FCTOD7. Volume(issue)/page/year: 17,697,1979

MSDS 展开↓


SECTION 1: Identification of the substance/mixture and of the company/undertaking
  Product identifiers
    Product name        : 2,3-Hexanedione    
    REACH No.        : A registration number is not available for this substance as the substance    
    or its uses are exempted from registration, the annual tonnage does not
    require a registration or the registration is envisaged for a later
    registration deadline.
    CAS-No.        : 3848-24-6    
  Relevant identified uses of the substance or mixture and uses advised against
    Identified uses        : Laboratory chemicals, Manufacture of substances    
  
  

SECTION 2: Hazards identification
  Classification of the substance or mixture
  Classification according to Regulation (EC) No 1272/2008
    Flammable liquids (Category 3), H226
    Skin irritation (Category 2), H315
    Eye irritation (Category 2), H319
    Specific target organ toxicity - single exposure (Category 3), H335
    For the full text of the H-Statements mentioned in this Section, see Section 16.
  Classification according to EU Directives 67/548/EEC or 1999/45/EC
    Xi Irritant        R10, R36/37/38    
    Xi Irritant        R10, R36/37/38    
    For the full text of the R-phrases mentioned in this Section, see Section 16.
  Label elements
  Labelling according Regulation (EC) No 1272/2008
    Pictogram
    Signal word        Warning    
    Hazard statement(s)
    H226        Flammable liquid and vapour.    
    H315        Causes skin irritation.    
    H319        Causes serious eye irritation.    
    H335        May cause respiratory irritation.    
    Precautionary statement(s)
    P261        Avoid breathing vapours.    
    P305 + P351 + P338        IF IN EYES: Rinse cautiously with water for several minutes. Remove    
    contact lenses, if present and easy to do. Continue rinsing.
    Supplemental Hazard        none    
    Statements
  Other hazards - none

SECTION 3: Composition/information on ingredients
  Substances
    Synonyms        : Hexane-2,3-dione    
    Formula        : C6H10O2    
    Molecular Weight        : 114,14 g/mol    
    CAS-No.        : 3848-24-6    
    EC-No.        : 223-350-8    
  Hazardous ingredients according to Regulation (EC) No 1272/2008
    Component        Classification        Concentration    
  Hexane-2,3-dione
    CAS-No.        3848-24-6        Flam. Liq. 3; Skin Irrit. 2; Eye        <= 100 %    
    EC-No.        223-350-8        Irrit. 2; STOT SE 3; H226,    
    H315, H319, H335
  Hazardous ingredients according to Directive 1999/45/EC
    Component        Classification        Concentration    
  Hexane-2,3-dione
    CAS-No.        3848-24-6        Xi, , R10 - R36/37/38R10 -        <= 100 %    
    EC-No.        223-350-8        R36/37/38    
    For the full text of the H-Statements and R-Phrases mentioned in this Section, see Section 16

SECTION 4: First aid measures
  Description of first aid measures
  General advice
    Consult a physician. Show this safety data sheet to the doctor in attendance.
  If inhaled
    If breathed in, move person into fresh air. If not breathing, give artificial respiration. Consult a physician.
  In case of skin contact
    Wash off with soap and plenty of water. Consult a physician.
  In case of eye contact
    Rinse thoroughly with plenty of water for at least 15 minutes and consult a physician.
  If swallowed
    Do NOT induce vomiting. Never give anything by mouth to an unconscious person. Rinse mouth with
    water. Consult a physician.
  Most important symptoms and effects, both acute and delayed
    The most important known symptoms and effects are described in the labelling (see section 2.2) and/or in
    section 11
  Indication of any immediate medical attention and special treatment needed
    no data available

SECTION 5: Firefighting measures
  Extinguishing media
  Suitable extinguishing media
    Use water spray, alcohol-resistant foam, dry chemical or carbon dioxide.
  Special hazards arising from the substance or mixture
    Carbon oxides
  Advice for firefighters
    Wear self contained breathing apparatus for fire fighting if necessary.
  Further information
    Use water spray to cool unopened containers.

SECTION 6: Accidental release measures
  Personal precautions, protective equipment and emergency procedures
    Use personal protective equipment. Avoid breathing vapours, mist or gas. Ensure adequate ventilation.
    Remove all sources of ignition. Evacuate personnel to safe areas. Beware of vapours accumulating to
    form explosive concentrations. Vapours can accumulate in low areas.
    For personal protection see section 8.
  Environmental precautions
    Prevent further leakage or spillage if safe to do so. Do not let product enter drains.
  Methods and materials for containment and cleaning up
    Contain spillage, and then collect with an electrically protected vacuum cleaner or by wet-brushing and
    place in container for disposal according to local regulations (see section 13).
  Reference to other sections
    For disposal see section 13.

SECTION 7: Handling and storage
  Precautions for safe handling
    Avoid contact with skin and eyes. Avoid inhalation of vapour or mist.
    Keep away from sources of ignition - No smoking.Take measures to prevent the build up of electrostatic
    charge.
    For precautions see section 2.2.
  Conditions for safe storage, including any incompatibilities
    Store in cool place. Keep container tightly closed in a dry and well-ventilated place. Containers which are
    opened must be carefully resealed and kept upright to prevent leakage.
  Specific end use(s)
    A part from the uses mentioned in section 1.2 no other specific uses are stipulated

SECTION 8: Exposure controls/personal protection
  Control parameters
  Components with workplace control parameters
  Exposure controls
  Appropriate engineering controls
    Handle in accordance with good industrial hygiene and safety practice. Wash hands before breaks and
    at the end of workday.
  Personal protective equipment
  Eye/face protection
    Face shield and safety glasses Use equipment for eye protection tested and approved under
    appropriate government standards such as NIOSH (US) or EN 166(EU).
  Skin protection
    Handle with gloves. Gloves must be inspected prior to use. Use proper glove removal technique
    (without touching glove's outer surface) to avoid skin contact with this product. Dispose of
    contaminated gloves after use in accordance with applicable laws and good laboratory practices.
    Wash and dry hands.
    The selected protective gloves have to satisfy the specifications of EU Directive 89/686/EEC and
    the standard EN 374 derived from it.
  Body Protection
    impervious clothing, Flame retardant antistatic protective clothing, The type of protective
    equipment must be selected according to the concentration and amount of the dangerous
    substance at the specific workplace.
  Respiratory protection
    Where risk assessment shows air-purifying respirators are appropriate use a full-face respirator
    with multi-purpose combination (US) or type ABEK (EN 14387) respirator cartridges as a backup
    to engineering controls. If the respirator is the sole means of protection, use a full-face supplied air
    respirator. Use respirators and components tested and approved under appropriate government
    standards such as NIOSH (US) or CEN (EU).
  Control of environmental exposure
    Prevent further leakage or spillage if safe to do so. Do not let product enter drains.

SECTION 9: Physical and chemical properties
  Information on basic physical and chemical properties
    a) Appearance        Form: clear, liquid    
    Colour: yellow
    b) Odour        no data available    
    c) Odour Threshold        no data available    
    d) pH        no data available    
    e) Melting point/freezing        no data available    
    point
    f) Initial boiling point and no data available
    boiling range
    g) Flash point        28 °C - closed cup    
    h) Evapouration rate        no data available    
    i) Flammability (solid, gas) no data available
    j) Upper/lower        no data available    
    flammability or
    explosive limits
    k) Vapour pressure        no data available    
    l) Vapour density        3,94 - (Air = 1.0)    
    m) Relative density        no data available    
    n) Water solubility        no data available    
    o) Partition coefficient: n- no data available
    octanol/water
    p) Auto-ignition        no data available    
    temperature
    q) Decomposition        no data available    
    temperature
    r) Viscosity        no data available    
    s) Explosive properties        no data available    
    t) Oxidizing properties        no data available    
  Other safety information
    Relative vapour density 3,94 - (Air = 1.0)

SECTION 10: Stability and reactivity
  Reactivity
    no data available
  Chemical stability
    Stable under recommended storage conditions.
  Possibility of hazardous reactions
    no data available
  Conditions to avoid
    Heat, flames and sparks.
  Incompatible materials
    Strong oxidizing agents, Strong bases
  Hazardous decomposition products
    Other decomposition products - no data available
    In the event of fire: see section 5

SECTION 11: Toxicological information
  Information on toxicological effects
  Acute toxicity
    LD50 Oral - rat - > 5.000 mg/kg
    Inhalation: no data available
    LD50 Dermal - rabbit - > 5.000 mg/kg
  Skin corrosion/irritation
    Skin - rabbit
  Serious eye damage/eye irritation
    no data available
  Respiratory or skin sensitisation
    no data available
  Germ cell mutagenicity
    no data available
  Carcinogenicity
    IARC:        No component of this product present at levels greater than or equal to 0.1% is identified as    
    probable, possible or confirmed human carcinogen by IARC.
  Reproductive toxicity
    no data available
  Specific target organ toxicity - single exposure
    Inhalation - May cause respiratory irritation.
  Specific target organ toxicity - repeated exposure
    no data available
  Aspiration hazard
    no data available
  Additional Information
    RTECS: MO3140000
    To the best of our knowledge, the chemical, physical, and toxicological properties have not been
    thoroughly investigated.

SECTION 12: Ecological information
  Toxicity
    no data available
  Persistence and degradability
    no data available
  Bioaccumulative potential
    no data available
  Mobility in soil
    no data available
  Results of PBT and vPvB assessment
    PBT/vPvB assessment not available as chemical safety assessment not required/not conducted
  Other adverse effects
    no data available

SECTION 13: Disposal considerations
  Waste treatment methods
  Product
    Burn in a chemical incinerator equipped with an afterburner and scrubber but exert extra care in igniting
    as this material is highly flammable. Offer surplus and non-recyclable solutions to a licensed disposal
    company.
  Contaminated packaging
    Dispose of as unused product.

SECTION 14: Transport information
  UN number
    ADR/RID: 1224        IMDG: 1224        IATA: 1224    
  UN proper shipping name
    ADR/RID: KETONES, LIQUID, N.O.S. (Hexane-2,3-dione)
    IMDG: KETONES, LIQUID, N.O.S. (Hexane-2,3-dione)
    IATA:        Ketones, liquid, n.o.s. (Hexane-2,3-dione)    
  Transport hazard class(es)
    ADR/RID: 3        IMDG: 3        IATA: 3    
  Packaging group
    ADR/RID: III        IMDG: III        IATA: III    
  Environmental hazards
    ADR/RID: no        IMDG Marine pollutant: no        IATA: no    
  Special precautions for user
    no data available



SECTION 15 - REGULATORY INFORMATION
N/A


SECTION 16 - ADDITIONAL INFORMATION
N/A

海关数据查看详细

中国海关编码:2914190090

概述:
2914190090 其他不含其他含氧基的无环酮。监管条件:无。增值税率:17.0%。退税率:9.0%。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:
2914190090 other acyclic ketones without other oxygen function。Supervision conditions:None。VAT:17.0%。Tax rebate rate:9.0%。MFN tariff:5.5%。General tariff:30.0%

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