3-己烯-2,5-二醇 | 7319-23-5

• 分子结构分类: 有机化合物 - 有机氧化合物
• 中文名称: 3-己烯-2,5-二醇
• 英文名称: 3-Hexen-2,5-diol
• 英文别名: 3-hexene-2,5-diol；2,5-hex-3-enediol；hex-3-ene-2,5-diol；hexene-(3)-diol-(2.5)；Hexen-(3)-diol-(2.5)；Hex-3-en-2,5-diol
• CAS: 7319-23-5
• 化学式: C₆H₁₂O₂
• 分子量: 116.16
• InChiKey: AQSWYJHDAKIVIM-UHFFFAOYSA-N

物化性质

• 沸点：
  136 °C / 29mmHg
• 密度：
  1.00
• 稳定性/保质期：
  如果按照规格使用和储存，则不会分解。

计算性质

• 辛醇/水分配系数(LogP)：
  0
• 重原子数：
  8
• 可旋转键数：
  2
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.67
• 拓扑面积：
  40.5
• 氢给体数：
  2
• 氢受体数：
  2

安全信息

• 危险类别码：
  R36/37/38
• 安全说明：
  S26,S36/37/39

SDS

Version 1.0
Regulation (EC) No 1907/2006

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1 - Product and Company Information

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Product Name 3-HEXENE-2,5-DIOL - 250 MG

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2 - Hazards Identification

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

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3 - Composition/Information on Ingredients

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Product Name CAS # EC no Annex I
Index Number
3-HEXENE-2,5-DIOL 7319-23-5 None None
Formula C6H12O2
Molecular Weight 116,1600 AMU

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4 - First Aid Measures

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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.

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5 - Fire Fighting Measures

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EXTINGUISHING MEDIA
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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.

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6 - Accidental Release Measures

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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.

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7 - Handling and Storage

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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.

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8 - Exposure Controls / Personal Protection

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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.

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9 - Physical and Chemical Properties

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Appearance Physical State: Liquid
Property Value At Temperature or Pressure
pH N/A
BP/BP Range 117,000. - 118,000 °29,000 mmHg
C.
MP/MP Range N/A
Flash Point N/A
Flammability N/A
Autoignition Temp N/A
Oxidizing Properties N/A
Explosive Properties N/A
Explosion Limits N/A
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Vapor Pressure N/A
SG/Density 0,9870 g/cm3
Partition Coefficient Log Kow: - 0,257.
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

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10 - Stability and Reactivity

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

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11 - Toxicological Information

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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: May be harmful if inhaled. Material may be
irritating to mucous membranes and upper respiratory tract.
Ingestion: May be harmful if swallowed.

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12 - Ecological Information

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No data available.

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13 - Disposal Considerations

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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.

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14 - Transport Information

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

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15 - Regulatory Information

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Not hazardous according to Directive 67/548/EEC.
Caution: Substance not yet fully tested (EU).

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16 - Other Information

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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

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SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  3-己烯-2,5-二醇 在 di(rhodium)tetracarbonyl dichloride sodium hydroxide 作用下， 以 二氯甲烷 为溶剂， 以58%的产率得到5-羟基-2-己酮
  参考文献：
  名称：

  Rhodium(I)-catalyzed biphasic isomerization of allylic alcohols

  摘要：

  DOI：

  10.1021/jo01299a052
• 作为产物：
  描述：

  3-己炔-2,5-二醇 在 silica gel 、 钯 作用下， 100.0 ℃ 、19.61 MPa 条件下， 生成 3-己烯-2,5-二醇
  参考文献：
  名称：

  Reppe et al., Justus Liebigs Annalen der Chemie, 1955, vol. 596, p. 65

  摘要：

  DOI：

文献信息

• Method for producing allyl compound, and ether or ester compound produced thereby
  申请人：MITSUBISHI CHEMICAL CORPORATION

  公开号：US20040147757A1

  公开（公告）日：2004-07-29

  A method for producing an allyl compound having a compositional formula different from that of an allyl starting material compound, which comprises reacting the allyl starting material compound with an oxygen nucleophilic agent in the presence of a catalyst containing at least one transition metal compound containing a transition metal selected from the group consisting of transition metals belonging to Group 8 to Group 10 of the Periodic Table and a multidentate phosphite compound.

  一种生产具有与烯丙基起始物质化合物不同的组成式的烯丙基化合物的方法，包括在存在至少一种含有从周期表第8组到第10组的过渡金属属于的过渡金属的过渡金属化合物和多齿膦酸酯化合物的催化剂的情况下，将烯丙基起始物质化合物与氧亲核试剂反应。
• A Convenient One-step Preparation of Oxacyclanes by Dehydration of Diols over Alumina
  作者：Yoshihisa Inoue、Shokichiro Deguchi、Tadao Hakushi

  DOI：10.1246/bcsj.53.3031

  日期：1980.10

  Dehydration of 1,4-, 1,5-, or 1,6-alkanediols over alumina at 220–250 °C in a distillation apparatus gave the corresponding 5- to 7-membered oxacyclanes in good yield of 51–71%. Diethylene glycol also gave 1,4-dioxane in 49% yield, whereas attempted one-step synthesis of crown ethers from polyethylene glycols in a similar manner resulted in the predominant formation of 1,4-dioxane without any trace

  1,4-、1,5- 或 1,6-烷二醇在蒸馏装置中在 220-250 °C 下在氧化铝上脱水得到相应的 5-7-元氧杂环丙烷，产率为 51-71%。二甘醇也以 49% 的产率得到 1,4-二恶烷，而尝试以类似方式从聚乙二醇一步合成冠醚导致主要形成 1,4-二恶烷而没有任何冠醚痕迹。
• Re₂ O₇ -Mediated Dehydrative Cyclization Reactions: Total Synthesis of Herboxidiene and Its 12-Desmethyl Analogue
  作者：Tyler M. Rohrs、Qi Qin、Paul E. Floreancig

  DOI：10.1002/anie.201705924

  日期：2017.8.28

  dehydrative cyclization reactions from monoallylic diols, with stereocontrol arising from thermodynamic equilibration. This method was applied to a rapid synthesis of the spliceosome inhibitor herboxidiene. The route was also utilized for the synthesis of an analogue that highlights the importance of a single methyl group in biasing the conformation in the acyclic region of the molecule.

  Re 2 O 7催化实现单烯丙基二醇的高效和立体选择性脱水环化反应，并通过热力学平衡产生立体控制。该方法用于剪接体抑制剂除草二烯的快速合成。该途径还用于合成类似物，该类似物突出了单个甲基在偏置分子的无环区域中的构象方面的重要性。
• [EN] PROCESS FOR PREPARING PERFUMING INTERMEDIATE<br/>[FR] PROCÉDÉ DE PRÉPARATION D'UN INTERMÉDIAIRE PARFUMANT
  申请人：FIRMENICH & CIE

  公开号：WO2021176009A1

  公开（公告）日：2021-09-10

  The present invention relates to the field of organic synthesis and more specifically it concerns a process for preparing compound of formula (I) by a cross metathesis reaction. Said compound of formula (I) is valuable new chemical intermediate for producing perfuming ingredients and is also part of the present invention.

  本发明涉及有机合成领域，更具体地涉及一种通过交叉醚交换反应制备化合物(I)的方法。所述化合物(I)是用于生产香料成分的有价值的新化学中间体，也是本发明的一部分。
• PHOTOLYTIC ACID-GENERATING POLYMERS AND MONOMERS FOR THEIR CONSTRUCTION
  申请人：BRAINARD Robert L.

  公开号：US20110130538A1

  公开（公告）日：2011-06-02

  Polymers for photoresists and monomers for incorporation into those polymers are disclosed. The polymers comprise a photoacid generator (PAG) component and at least a second component that is photolytically stable and acid-stable. The polymers may also contain a third, acid-labile component. The photoacid generator is based on N-sulfoxyimides and related moieties that contain photolabile oxygen-heteroatom and oxygen-aromatic carbon bonds.

  本发明揭示了用于光刻胶的聚合物和用于纳入这些聚合物的单体。聚合物包括光酸发生器（PAG）组分和至少第二个组分，该组分具有光解稳定性和酸稳定性。聚合物还可以包含第三种酸不稳定的组分。光酸发生器基于N-磺酰氧亚胺和相关的含有光敏氧杂原子和氧芳香碳键的基团。