3-环己基-1-丙炔

3-环己基-1-丙炔 基本信息
CAS号 17715-00-3 分子式 C9H14
分子量 122.21170 精确质量  122.10955
PSA  0.00000 LogP  2.59000

基本信息 展开↓

CAS号:
17715-00-3
3D弹球模型:
立即前往扯扯看
分子式:
C9H14
分子量:
122.21170
中文名称:
3-环己基-1-丙炔
英文名称:
Cyclohexane, 2-propyn-1-yl-
中文别名:
3-环己基-1-丙炔;
2-炔丙基环己烷;
3-环己基丙炔
英文别名:
Cyclohexane, 2-propyn-1-yl-;
Cyclohexane, 2-propynyl- (8CI,9CI);
Propyne, 3-cyclohexyl- (6CI);
2-Propyn-1-ylcyclohexane;
2-Propynylcyclohexane;
3-Cyclohexyl-1-propyne;
Propargylcyclohexane
精确分子量/精确质量:
122.10955
极性分子表面积/PSA:
0.00000
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:
MFCD00041562
PubChem:
24882473
BRN:
1849402
InChI:
InChI=1/C9H14/c1-2-6-9-7-4-3-5-8-9/h9H,3-5,7-8H2,1H3

生产制备方法及用途展开↓

制备方法


将细粉状氨基钠与矿物油的悬浮混合物加热至160℃左右,搅拌下滴加3-环己基-2-溴丙烯。加毕,继续加热2h。冷却,加入乙醚,将混合物倾入碎冰中,用浓盐酸酸化,分出醚层,干燥,蒸馏,常压蒸出乙醚,减压蒸取115℃(2.67kPa)以前的馏分,再次蒸馏,收集55-63℃(2.67kPa)馏分,得3-环己基丙炔。

合成制备方法


将细粉状氨基钠与矿物油的悬浮混合物加热至160℃左右,搅拌下滴加3-环己基-2-溴丙烯。加毕,继续加热2h。冷却,加入乙醚,将混合物倾入碎冰中,用浓盐酸酸化,分出醚层,干燥,蒸馏,常压蒸出乙醚,减压蒸取115℃(2.67kPa)以前的馏分,再次蒸馏,收集55-63℃(2.67kPa)馏分,得3-环己基丙炔。

用途简介


有机合成中间体

用途


有机合成中间体

物化性质展开↓

密度:
0.845 g/mL at 25 °C(lit.)
沸点:
157-158 °C(lit.)
闪点:
95 °F
折射率:
n20/D 1.4590(lit.)
蒸汽压:
1.92mmHg at 25°C
存储条件/存储方法:

常温密闭避光,通风干燥

稳定性相关:

常温常压下稳定

避免的物料:氧化物

其它信息:

1.       性状:无色液体

2.       密度(g/mL,25/4):0.845(lit.)

3.       相对蒸汽密度(g/mL,空气=1):不确定

4.       熔点(ºC):不确定

5.       沸点(ºC,常压):157-158(lit.)

6.       沸点(ºC, 5.2kPa):不确定

7.       折射率:n20/D 1.4590(lit.)

8.       闪点(ºF):95

9.       比旋光度(º):不确定

10.    自燃点或引燃温度(ºC):不确定

11.    蒸气压(kPa,25ºC):不确定

12.    饱和蒸气压(kPa,60ºC):不确定

13.    燃烧热(KJ/mol):不确定

14.    临界温度(ºC):不确定

15.    临界压力(KPa):不确定

16.    油水(辛醇/水)分配系数的对数值:不确定

17.    爆炸上限(%,V/V):不确定

18.    爆炸下限(%,V/V):不确定

19.    溶解性:不确定

安全信息展开↓

包装等级:
III
风险类别:
3
海关代码:
2902199090
WGK_Germany:
3
德国有关水污染物质的分类清单
危险类别码:
R10
安全说明:
S16-S26-S36
RTECS号:
UK4725000
安全标志:
S16:远离火源。
S26:万一接触眼睛,立即使用大量清水冲洗并送医诊治。
S36:穿戴合适的防护服装。
危险标志:
Xn: Harmful;

合成路线查看所有的合成路线

  • 5664-17-5

    环己基丙二醇

  • ~91%

  • 17715-00-3

    3-环己基-1-丙炔

  • 106-96-7

    3-溴丙炔

  • +

  • 931-50-0

    环己基溴化镁

  • ~10%

  • 17715-00-3

    3-环己基-1-丙炔

  • +

  • 5664-17-5

    环己基丙二醇

  • 513-31-5

    2,3-二溴-1-丙烯

  • +

  • 931-50-0

    环己基溴化镁

  • 17715-00-3

    3-环己基-1-丙炔

毒理性展开↓

CHEMICAL IDENTIFICATION

RTECS NUMBER :
UK4725000
CHEMICAL NAME :
Propyne, 3-cyclohexyl-
CAS REGISTRY NUMBER :
17715-00-3
BEILSTEIN REFERENCE NO. :
1849402
LAST UPDATED :
199612
DATA ITEMS CITED :
1
MOLECULAR FORMULA :
C9-H14
MOLECULAR WEIGHT :
122.23
WISWESSER LINE NOTATION :
L6TJ A2U1

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
LDLo - Lowest published lethal dose
ROUTE OF EXPOSURE :
Intraperitoneal
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
500 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
CBCCT* "Summary Tables of Biological Tests," National Research Council Chemical-Biological Coordination Center. (National Academy of Science Library, 2101 Constitution Ave., NW, Washington, DC 20418) Volume(issue)/page/year: 4,232,1952
毒理学数据:

急性毒性:小鼠腹腔LDLo500 mg/kg

生态数据:

通常对水体是稍微有害的,不要将未稀释或大量产品接触地下水,水道或污水系统,未经政府许可勿将材料排入周围环境。

MSDS 展开↓


Section 1. IDENTIFICATION OF THE SUBSTANCE/MIXTURE
    Product name        : 3-Cyclohexyl-1-propyne    

Section 2. HAZARDS IDENTIFICATION
  Classification of the substance or mixture
    According to Regulation (EC) No1272/2008
    Flammable liquids (Category 3)
    Acute toxicity, Oral (Category 4)
    Serious eye damage (Category 1)
    According to European Directive 67/548/EEC as amended.
    Harmful if swallowed. Risk of serious damage to eyes. Flammable.
  Label elements
    Pictogram
    Signal word        Danger    
    Hazard statement(s)
    H226        Flammable liquid and vapour.    
    H302        Harmful if swallowed.    
    H318        Causes serious eye damage.    
    Precautionary statement(s)
    P280        Wear protective gloves/ eye protection/ face protection.    
    P305 + P351 + P338        IF IN EYES: Rinse cautiously with water for several minutes. Remove    
    contact lenses, if present and easy to do. Continue rinsing.
    Hazard symbol(s)
    Xn        Harmful    
    R-phrase(s)
    R22        Harmful if swallowed.    
    R41        Risk of serious damage to eyes.    
    R10        Flammable.    
    S-phrase(s)
    S26        In case of contact with eyes, rinse immediately with plenty of water and    
    seek medical advice.
    S36        Wear suitable protective clothing.    
    S16        Keep away from sources of ignition - No smoking.    
  Other hazards - none

Section 3. COMPOSITION/INFORMATION ON INGREDIENTS
    Formula        : C9H14    
    Molecular Weight        : 122,21 g/mol    
    CAS-No.        EC-No.        Index-No.        Classification        Concentration    
  3-Cyclohexyl-1-propyne
    17715-00-3        -        -        Flam. Liq. 3; Acute Tox. 4;        -    
    Eye Dam. 1; H226, H302,
    H318
    Xn, R22 - R41 - R10
    For the full text of the H-Statements mentioned in this Section, see Section 16.

Section 4. 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.

Section 5. FIRE-FIGHTING MEASURES
  Suitable extinguishing media
    For small (incipient) fires, use media such as "alcohol" foam, dry chemical, or carbon dioxide. For large fires,
    apply water from as far as possible. Use very large quantities (flooding) of water applied as a mist or spray;
    solid streams of water may be ineffective. Cool all affected containers with flooding quantities of water.
  Special protective equipment for fire-fighters
    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
    Use personal protective equipment. Avoid breathing vapors, 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.
  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).

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.
  Conditions for safe storage
    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. Store in cool place.

Section 8. EXPOSURE CONTROLS/PERSONAL PROTECTION
  Personal protective equipment
  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).
  Hand 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.
  Eye protection
    Tightly fitting safety goggles. Faceshield (8-inch minimum). Use equipment for eye protection tested and
    approved under appropriate government standards such as NIOSH (US) or EN 166(EU).
  Skin and body protection
    Complete suit protecting against chemicals, 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.
  Hygiene measures
    Handle in accordance with good industrial hygiene and safety practice. Wash hands before breaks and at
    the end of workday.

Section 9. PHYSICAL AND CHEMICAL PROPERTIES
  Appearance
    Form        liquid    
    Colour        colourless    
  Safety data
    pH        no data available    
    Melting point        no data available    
    Boiling point        157 - 158 °C - lit.    
    Flash point        35 °C - closed cup    
    Ignition temperature        no data available    
    Lower explosion limit        no data available    
    Upper explosion limit        no data available    
    Density        0,845 g/cm3 at 25 °C    
    Water solubility        no data available    
    Partition coefficient:        log Pow: 3,06    
    n-octanol/water

Section 10. STABILITY AND REACTIVITY
  Chemical stability
    Stable under recommended storage conditions.
  Conditions to avoid
    Heat, flames and sparks.
  Materials to avoid
    Strong oxidizing agents
  Hazardous decomposition products
    Hazardous decomposition products formed under fire conditions. - Carbon oxides

Section 11. TOXICOLOGICAL INFORMATION
  Acute toxicity
    no data available
  Skin corrosion/irritation
    no data available
  Serious eye damage/eye irritation
    no data available
  Respiratory or skin sensitization
    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
    no data available
  Specific target organ toxicity - repeated exposure
    no data available
  Aspiration hazard
    no data available
  Potential health effects
  Inhalation        May be harmful if inhaled. May cause respiratory tract irritation.    
  Ingestion        Harmful if swallowed.    
  Skin        May be harmful if absorbed through skin. May cause skin irritation.    
  Eyes        Causes eye burns.    
  Signs and Symptoms of Exposure
    To the best of our knowledge, the chemical, physical, and toxicological properties have not been thoroughly
    investigated.
  Additional Information
    RTECS: UK4725000

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
  PBT and vPvB assessment
    no data available
  Other adverse effects
    no data available

Section 13. DISPOSAL CONSIDERATIONS
  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.
    Contact a licensed professional waste disposal service to dispose of this material.
  Contaminated packaging
    Dispose of as unused product.

Section 14. TRANSPORT INFORMATION
  ADR/RID
    UN-Number: 1993 Class: 3        Packing group: III    
    Proper shipping name: FLAMMABLE LIQUID, N.O.S. (3-Cyclohexyl-1-propyne)
  IMDG
    UN-Number: 1993 Class: 3        Packing group: III        EMS-No: F-E, S-E    
    Proper shipping name: FLAMMABLE LIQUID, N.O.S. (3-Cyclohexyl-1-propyne)
    Marine pollutant: No
  IATA
    UN-Number: 1993 Class: 3        Packing group: III    
    Proper shipping name: Flammable liquid, n.o.s. (3-Cyclohexyl-1-propyne)



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:2902199090

概述:
2902199090 其他环烷烃、环烯烃及环萜烯。监管条件:无。增值税率:17.0%。退税率:9.0%。最惠国关税:2.0%。普通关税:30.0%
申报要素:
品名, 成分含量
摘要/Summary:
2902199090 other cyclanes, cyclenes and cyclotherpenes。Supervision conditions:None。VAT:17.0%。Tax rebate rate:9.0%。MFN tariff:2.0%。General tariff:30.0%

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:39.45

2、   摩尔体积(m3/mol):144.2

3、   等张比容(90.2K):343.1

4、   表面张力(dyne/cm):31.9

5、   介电常数(F/m):2.46

6、   极化率10-24cm3):15.64

计算化学数据


1.疏水参数计算参考值(XlogP):3.5

2.氢键供体数量:0

3.氢键受体数量:0

4.可旋转化学键数量:1

5.互变异构体数量:无

6.拓扑分子极性表面积0

7.重原子数量:9

8.表面电荷:0

9.复杂度:109

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:0

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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