928-40-5 (1,5-己二醇,Hexane-2,6-diol)

结构式:
CAS号:
928-40-5
中文名称:
1,5-己二醇
英文名称:
Hexane-2,6-diol
安全信息:
分子式:
C6H14O2
分子量:
118.174162387848

1,5-己二醇(928-40-5)名称与标识符

名称

中文别名:
1,5-己二醇;
英文别名:
1,5-Hexanediol;hexane-1,5-diol;rac-1,5-hexanediol;rac-hexane-1,5-diol;1,5-Dihydroxyhexane;1-Methyl-1,5-pentanediol;Hexane-2,6-diol;Hexan-1,5-diol;(+/-)-1,5-Hexanediol;EINECS 213-171-3;BRN 1732705;SY224933;AS-81219;NS00041795;2,6-DIHYDROXYHEXANE;1,5-Hexanediol, 99%;928-40-5;AT33338;SCHEMBL41064;4-01-00-02556 (Beilstein Handbook Reference);CHEBI:179534;LMFA05000583;MFCD00004563;DTXSID90870799;AI3-11556;

标识符

MDL:
MFCD00004563
InChIKey:
UNVGBIALRHLALK-UHFFFAOYSA-N
Inchi:
1S/C6H14O2/c1-6(8)4-2-3-5-7/h6-8H,2-5H2,1H3
SMILES:
OCCCCC(C)O

1,5-己二醇(928-40-5)物化性质

实验特性

  • LogP : 0.52980
  • PSA : 40.46000
  • 折射率 : n20/D 1.451(lit.)
  • 沸点 : 89-91 °C/0.5 mmHg(lit.)
  • 熔点 : 26.38°C (estimate)
  • 闪点 : 华氏:235.4 °F
    摄氏:113 °C
  • 溶解度 : 溶解 (54 g/L) (25 ºC),
  • 颜色与性状 : 未确定
  • 溶解性 : 未确定
  • 密度 : 0.981 g/mL at 25 °C(lit.)

计算特性

  • 精确分子量 : 118.09900
  • 氢键供体数量 : 2
  • 氢键受体数量 : 2
  • 可旋转化学键数量 : 4
  • 同位素质量 : 118.099
  • 重原子数量 : 8
  • 复杂度 : 45.8
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 0
  • 不确定原子立构中心数量 : 1
  • 确定化学键立构中心数量 : 0
  • 不确定化学键立构中心数量 : 0
  • 共价键单元数量 : 1
  • 疏水参数计算参考值(XlogP) : 0.4
  • 互变异构体数量 : 无
  • 表面电荷 : 0
  • 拓扑分子极性表面积 : 40.5A^2

1,5-己二醇(928-40-5)国际标准相关数据

EINECS:
213-171-3

1,5-己二醇(928-40-5)海关数据

海关编码:
2905399090
海关数据:

中国海关编码:

2905399090

概述:

2905399090 其他二元醇。监管条件:AB(入境货物通关单,出境货物通关单)。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, 包装

监管条件:

A.入境货物通关单
B.出境货物通关单

检验检疫类别:

R.进口食品卫生监督检验
S.出口食品卫生监督检验
M.进口商品检验
N.出口商品检验

Summary:

2905399090 other diols。supervision conditions:AB(certificate of inspection for goods inward,certificate of inspection for goods outward)。VAT:17.0%。tax rebate rate:9.0%。MFN tariff:5.5%。general tariff:30.0%

1,5-己二醇(928-40-5)推荐厂家 更多厂家(13)

1,5-己二醇(928-40-5)合成路线

合成路线:1 步
反应条件:
参考文献:
Production of functionalized carboxylic acids and alcohols by reverse fatty acid oxidation in metabolically engineered microorganisms
, United States, , ,
合成路线:1 步
反应条件:
参考文献:
Preparation of P-TEFb inhibitor-peptidyl linker-integrin binder conjugates,their pharmaceutical compositions, and methods for the treatment, prevention, or management of hyperproliferative disorder
, World Intellectual Property Organization, , ,
合成路线:1 步
反应条件:
参考文献:
First synthesis of a series of new natural glucosides
Qu, Meng-Nan; Zhou, Ling; Cao, Xiao-Ping, Chinese Journal of Chemistry, 2006, 24(11), 1625-1630
合成路线:1 步
反应条件:
参考文献:
4-Chloro-1-butanol and some 1,5-glycols
Crisan, Cornel, Ann. chim. (Paris) [13], 1956, 1, 436-74
合成路线:1 步
反应条件:
参考文献:
Pyrrolidines, piperidines and hexahydroazepines from glycols
Hill, Ralph M.; Adkins, Homer, Journal of the American Chemical Society, 1938, 60, 1033-5
合成路线:1 步
反应条件:
参考文献:
Catalytic Hydrogenation of Carboxamides and Esters by Well-Defined Cp*Ru Complexes Bearing a Protic Amine Ligand
Ito, Masato; Ootsuka, Takashi; Watari, Ryo; Shiibashi, Akira; Himizu, Akio; et al, Journal of the American Chemical Society, 2011, 133(12), 4240-4242
合成路线:1 步
反应条件:
参考文献:
Ionic and organometallic-catalyzed organosilane reductions
Larson, Gerald L.; Fry, James L., Organic Reactions (Hoboken, 2008, 71, 1-737
合成路线:1 步
反应条件:
参考文献:
Organocatalytic synthesis of an alkyltetrahydropyran
Diez, D.; Nunez, M. G.; Beneitez, A.; Moro, R. F.; Marcos, I. S.; et al, Synlett, 2009, (3), 390-394
合成路线:1 步
反应条件:
参考文献:
Formal hydration of non-activated terminal olefins using tandem catalysts
Yang, Yongsheng; Guo, Jiayi; Ng, Huimin; Chen, Zhiyong; Teo, Peili, Chemical Communications (Cambridge, 2014, 50(20), 2608-2611
合成路线:1 步
反应条件:
参考文献:
Enantioselective Synthesis Muqubilin and Negombatoperoxides B and C/D
Wang, Xiao-Tao; Wu, Yikang, Journal of Organic Chemistry, 2021, 86(5), 4205-4219
合成路线:1 步
反应条件:
参考文献:
Process for producing hydroxymethyl-alcohols
, World Intellectual Property Organization, , ,
合成路线:1 步
反应条件:
参考文献:
Ruthenium-Catalyzed Deaminative Hydrogenation of Amino Nitriles: Direct Access to 1,2-Amino Alcohols
Calleja, Pilar; Ernst, Martin; Hashmi, A. Stephen K.; Schaub, Thomas, Chemistry - A European Journal, 2019, 25(40), 9498-9503
合成路线:1 步
反应条件:
参考文献:
Total Synthesis of (+)-Brefeidin C via an Intramolecular Allylsilane-Carbocyclization Reaction with alpha-Substituted Allylsilanes
Neumann, Thomas, 1995, , ,
合成路线:1 步
反应条件:
参考文献:
Hydrogenation of biomass lactones to diols over CuLax/γ-Al2O3 catalyst:The promoting role of LaOx
Xu, Qiu; Wang, Chungang; Shang, Zongling; Zhang, Chao; Wang, Xinchao; et al, Applied Catalysis, 2022, 317,
合成路线:1 步
反应条件:
参考文献:
Highly chemoselective hydrogenation of lactone to diol over efficient copper-based bifunctional nanocatalysts
Wu, Jun; Gao, Guang; Li, Yong; Sun, Peng; Wang, Jia; et al, Applied Catalysis, 2019, 245, 251-261
合成路线:1 步
反应条件:
参考文献:
Methods of producing compounds from 5-(halomethyl)furfural
, World Intellectual Property Organization, , ,
合成路线:1 步
反应条件:
参考文献:
C-O bond hydrogenolysis of cyclic ethers with OH groups over rhenium-modified supported iridium catalysts
Chen, Kaiyou; Mori, Kazuma; Watanabe, Hideo; Nakagawa, Yoshinao; Tomishige, Keiichi, Journal of Catalysis, 2012, 294, 171-183
合成路线:1 步
反应条件:
参考文献:
Mechanism of the hydrogenolysis of ethers over silica-supported rhodium catalyst modified with rhenium oxide
Koso, Shu-Ichi; Nakagawa, Yoshinao; Tomishige, Kei-Ichi, Journal of Catalysis, 2011, 280(2), 221-229
合成路线:1 步
反应条件:
参考文献:
Production of α,ω-alkanediols using Escherichia coli expressing a cytochrome P450 from Acinetobacter sp. OC4
Fujii, Tadashi; Narikawa, Tatsuya; Sumisa, Futoshi; Arisawa, Akira; Takeda, Koji; et al, Bioscience, 2006, 70(6), 1379-1385
合成路线:1 步
参考文献:
Studies on the autoxidation of nonbranched aliphatic monocarboxylic acids and their methyl esters
Pritzkow, Wilhelm; Voerckel, Volkmar, Journal fuer Praktische Chemie (Leipzig), 1984, 326(4), 572-8
合成路线:1 步
参考文献:
Reactions induced by pyridinium halides. XXV. Comparison of the polyreactional transformations induced by pyridinium chloride and bromide. Case of 1,4- and 1,5-hexanediols
Dauzonne, Daniel; Demerseman, Pierre; Royer, Rene, Tetrahedron, 1978, 34(5), 529-32

1,5-己二醇(928-40-5) MSDS

基础信息


SECTION 1: Identification of the substance/mixture and of the company/undertaking
  Product identifiers
    Product name        : 1,5-Hexanediol    
    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.        : 928-40-5    
  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
    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        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)
    H315        Causes skin irritation.    
    H319        Causes serious eye irritation.    
    H335        May cause respiratory irritation.    
    Precautionary statement(s)
    P261        Avoid breathing dust/ fume/ gas/ mist/ vapours/ spray.    
    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
    Chemical characterization : Natural product
    Formula        : C6H14O2    
    Molecular Weight        : 118,17 g/mol    
    CAS-No.        : 928-40-5    
    EC-No.        : 213-171-3    
  Hazardous ingredients according to Regulation (EC) No 1272/2008
    Component        Classification        Concentration    
  Hexane-1,5-diol
    CAS-No.        928-40-5        Skin Irrit. 2; Eye Irrit. 2; STOT        <= 100="">
    EC-No.        213-171-3        SE 3; H315, H319, H335    
  Hazardous ingredients according to Directive 1999/45/EC
    Component        Classification        Concentration    
  Hexane-1,5-diol
    CAS-No.        928-40-5        Xi, R36/37/38        <= 100="">
    EC-No.        213-171-3    
    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
    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
    no data available

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.
    Evacuate personnel to safe areas.
    For personal protection see section 8.
  Environmental precautions
    Do not let product enter drains.
  Methods and materials for containment and cleaning up
    Soak up with inert absorbent material and dispose of as hazardous waste. Keep in suitable, closed
    containers for disposal.
  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.
    Normal measures for preventive fire protection.
    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)
    Apart 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
    Safety glasses with side-shields conforming to EN166 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.
    Full contact
    Material: butyl-rubber
    Minimum layer thickness: 0,3 mm
    Break through time: 480 min
    Material tested:Butoject? (KCL 897 / Z677647, Size M)
    Splash contact
    Material: Nitrile rubber
    Minimum layer thickness: 0,11 mm
    Break through time: 480 min
    Material tested:Dermatril? (KCL 740 / Z677272, Size M)
    data source: KCL GmbH, D-36124 Eichenzell, phone +49 (0)6659 87300,     test method: EN374
    If used in solution, or mixed with other substances, and under conditions which differ from EN 374,
    contact the supplier of the CE approved gloves. This recommendation is advisory only and must
    be evaluated by an industrial hygienist and safety officer familiar with the specific situation of
    anticipated use by our customers. It should not be construed as offering an approval for any
    specific use scenario.
  Body Protection
    impervious 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
    Do not let product enter drains.

SECTION 9: Physical and chemical properties
  Information on basic physical and chemical properties
    a) Appearance        Form: viscous liquid    
    Colour: colourless
    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 89 - 91 °C at 0,7 hPa - lit.
    boiling range
    g) Flash point        113 °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        no data available    
    m) Relative density        0,981 g/mL at 25 °C    
    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
    no data available

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
    no data available
  Incompatible materials
    Acid chlorides, Acid anhydrides, Oxidizing agents, Chloroformates, Reducing agents
  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 - > 20.000 mg/kg
  Skin corrosion/irritation
    no data available
  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: MO2080000
    Gastrointestinal disturbance, Nausea, Headache, Vomiting

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
    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
  UN number
    ADR/RID: -        IMDG: -        IATA: -    
  UN proper shipping name
    ADR/RID: Not dangerous goods
    IMDG: Not dangerous goods
    IATA:        Not dangerous goods    
  Transport hazard class(es)
    ADR/RID: -        IMDG: -        IATA: -    
  Packaging group
    ADR/RID: -        IMDG: -        IATA: -    
  Environmental hazards
    ADR/RID: no        IMDG Marine pollutant: no        IATA: no    
  Special precautions for user
    no data available

SECTION 15: Regulatory information
    This safety datasheet complies with the requirements of Regulation (EC) No. 1907/2006.
  Safety, health and environmental regulations/legislation specific for the substance or mixture
    no data available
  Chemical Safety Assessment
    For this product a chemical safety assessment was not carried out

SECTION 16: Other information
  Full text of H-Statements referred to under sections 2 and 3.
    Eye Irrit.        Eye irritation    
    H315        Causes skin irritation.    
    H319        Causes serious eye irritation.    
    H335        May cause respiratory irritation.    
    Skin Irrit.        Skin irritation    
    STOT SE        Specific target organ toxicity - single exposure    
  Full text of R-phrases referred to under sections 2 and 3
    Xi        Irritant    
    R36/37/38        Irritating to eyes, respiratory system and skin.    
  Further information
    Copyright 2014 Co. LLC. License granted to make unlimited paper copies for internal use
    only.
    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. Corporation and its Affiliates shall not be held
    liable for any damage resulting from handling or from contact with the above product. See
     and/or the reverse side of invoice or packing slip for additional terms and conditions of sale.