二辛醚 | 629-82-3

• 物质功能分类: 化学试剂 - 有机试剂 - 醚类
• 分子结构分类: 有机化合物 - 有机氧化合物
• 中文名称: 二辛醚
• 中文别名: 正-午基醚；二辛基醚；正辛基醚；正辛醚；二辛烷醚；辛醚
• 英文名称: di-n-octyl ether
• 英文别名: dioctyl ether；dicaprylyl ether；octyl ether；1-octoxyoctane
• CAS: 629-82-3
• 化学式: C₁₆H₃₄O
• 分子量: 242.445
• InChiKey: NKJOXAZJBOMXID-UHFFFAOYSA-N

物化性质

• 熔点：
  −7.6 °C(lit.)
• 沸点：
  286-287 °C(lit.)
• 密度：
  0.806 g/mL at 25 °C(lit.)
• 闪点：
  >230 °F
• 溶解度：
  20°C时溶解度为0.1g/L
• LogP：
  6.94
• 物理描述：
  Di-n-octyl ether is a liquid. (NTP, 1992)
• 蒸汽密度：
  8.36 (NTP, 1992) (Relative to Air)
• 保留指数：
  1657;1660
• 稳定性/保质期：
  常温常压下保持稳定，请远离氧化物。

计算性质

• 辛醇/水分配系数(LogP)：
  6.9
• 重原子数：
  17
• 可旋转键数：
  14
• 环数：
  0.0
• sp3杂化的碳原子比例：
  1.0
• 拓扑面积：
  9.2
• 氢给体数：
  0
• 氢受体数：
  1

ADMET

毒理性

• 副作用

神经毒素 - 急性溶剂综合征

Neurotoxin - Acute solvent syndrome

来源:Haz-Map, Information on Hazardous Chemicals and Occupational Diseases

安全信息

• 安全说明：
  S23,S24/25
• WGK Germany：
  1
• 海关编码：
  29091990
• RTECS号：
  RH8800000
• 危险性防范说明：
  P210,P273,P280,P312,P332+P313,P370+P378,P403+P235,P501
• 危险性描述：
  H227,H313,H316,H413
• 储存条件：
  常温常压下保存。

SDS

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SECTION 1: Identification of the substance/mixture and of the company/undertaking
Product identifiers
Product name : Dioctyl ether
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. : 629-82-3
Relevant identified uses of the substance or mixture and uses advised against
Identified uses : Laboratory chemicals, Manufacture of substances

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SECTION 2: Hazards identification
Classification of the substance or mixture
Not a hazardous substance or mixture according to Regulation (EC) No. 1272/2008.
This substance is not classified as dangerous according to Directive 67/548/EEC.
Label elements
The product does not need to be labelled in accordance with EC directives or respective national laws.
Other hazards
This substance/mixture contains no components considered to be either persistent, bioaccumulative and
toxic (PBT), or very persistent and very bioaccumulative (vPvB) at levels of 0.1% or higher.

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SECTION 3: Composition/information on ingredients
Substances
: Octyl ether
Synonyms
Formula : C16H34O
Molecular weight : 242,44 g/mol
CAS-No. : 629-82-3
EC-No. : 211-112-6
No components need to be disclosed according to the applicable regulations.

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SECTION 4: First aid measures
Description of first aid measures
If inhaled
If breathed in, move person into fresh air. If not breathing, give artificial respiration.
In case of skin contact
Wash off with soap and plenty of water.
In case of eye contact
Flush eyes with water as a precaution.
If swallowed
Never give anything by mouth to an unconscious person. Rinse mouth with water.
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

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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 firefighting if necessary.
Further information
No data available

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SECTION 6: Accidental release measures
Personal precautions, protective equipment and emergency procedures
Avoid breathing vapours, mist or gas.
For personal protection see section 8.
Environmental precautions
No special environmental precautions required.
Methods and materials for containment and cleaning up
Keep in suitable, closed containers for disposal.
Reference to other sections
For disposal see section 13.

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SECTION 7: Handling and storage
Precautions for safe handling
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.
Storage class (TRGS 510): Combustible liquids
Specific end use(s)
Apart from the uses mentioned in section 1.2 no other specific uses are stipulated

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SECTION 8: Exposure controls/personal protection
Control parameters
Components with workplace control parameters
Exposure controls
Appropriate engineering controls
General industrial hygiene practice.
Personal protective equipment
Eye/face protection
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: Nitrile rubber
Minimum layer thickness: 0,4 mm
Break through time: 480 min
Material tested:Camatril® (KCL 730 / Z677442, Size M)
Splash contact
Material: Nitrile rubber
Minimum layer thickness: 0,2 mm
Break through time: 30 min
Material tested:Dermatril® P (KCL 743 / Z677388, Size M)
data source: KCL GmbH, D-36124 Eichenzell, phone [phone], 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
Respiratory protection not required. For nuisance exposures use type OV/AG (US) or type ABEK
(EU EN 14387) respirator cartridges. Use respirators and components tested and approved under
appropriate government standards such as NIOSH (US) or CEN (EU).
Control of environmental exposure
No special environmental precautions required.

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SECTION 9: Physical and chemical properties
Information on basic physical and chemical properties
a) Appearance Form: clear, liquid
Colour: colourless
b) Odour No data available
c) Odour Threshold No data available
d) pH No data available
e) Melting point/freezing Melting point/range: -7,6 °C - lit.
point
f) Initial boiling point and 286 - 287 °C - lit.
boiling range
g) Flash point 110 °C - closed cup
h) Evaporation rate No data available
i) Flammability (solid, gas) The product is not flammable.
j) Upper/lower No data available
flammability or
explosive limits
k) Vapour pressure <= 0 hPa at 20 °C - OECD Test Guideline 104
l) Vapour density No data available
m) Relative density 0,806 g/cm3 at 25 °C - lit.
n) Water solubility 0,1 g/l at 20 °C - OECD Test Guideline 105
o) Partition coefficient: n- log Pow: > 5,7 at 23 °C -
octanol/water
p) Auto-ignition 200 °C - Tested according to Directive 92/69/EEC.
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
Surface tension 56,5 mN/m at 26 °C

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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
Strong oxidizing agents
Hazardous decomposition products
Other decomposition products - No data available
In the event of fire: see section 5

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SECTION 11: Toxicological information
Information on toxicological effects
Acute toxicity
LD50 Oral - Rat - male and female - > 2.000 mg/kg
(OECD Test Guideline 401)
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
No data available
Specific target organ toxicity - repeated exposure
No data available
Aspiration hazard
No data available
Additional Information
RTECS: RH8800000
To the best of our knowledge, the chemical, physical, and toxicological properties have not been
thoroughly investigated.

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SECTION 12: Ecological information
Toxicity
Toxicity to fish semi-static test LC50 - Danio rerio (zebra fish) - 3.200 mg/l - 96 h
(ISO 7346/1)
Toxicity to daphnia and static test - Daphnia magna (Water flea) - > 100 mg/l - 48 h
other aquatic (OECD Test Guideline 202)
invertebrates
Toxicity to algae static test EC50 - Desmodesmus subspicatus (green algae) - 26,16 mg/l - 72 h
(OECD Test Guideline 201)
Persistence and degradability
Biodegradability Result: 94,2 % - Readily biodegradable.
(OECD Test Guideline 301B)
Bioaccumulative potential
No data available
Mobility in soil
No data available
Results of PBT and vPvB assessment
This substance/mixture contains no components considered to be either persistent, bioaccumulative and
toxic (PBT), or very persistent and very bioaccumulative (vPvB) at levels of 0.1% or higher.
Other adverse effects
No data available

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SECTION 13: Disposal considerations
Waste treatment methods
Product
Offer surplus and non-recyclable solutions to a licensed disposal company.
Contaminated packaging
Dispose of as unused product.

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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

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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

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SECTION 16: Other information
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.

制备方法与用途

用途：用于分析的标准品。

反应信息

• 作为反应物：
  描述：

  二辛醚 在 hafnium tetrakis(trifluoromethanesulfonate) 、 水 作用下， 以 neat (no solvent) 为溶剂， 反应 24.0h， 以29%的产率得到辛烯
  参考文献：
  名称：

  过渡金属三氟甲磺酸酯催化醇、醚和酯转化为烯烃†

  摘要：

  在此，我们报告了一种有效的过渡金属三氟甲磺酸盐催化方法，以高产率将基于生物质的化合物（如单萜醇、糖醇、乙酸辛酯和茶树油）转化为相应的烯烃。该反应在无溶剂条件下通过 C-O 键断裂进行，其中催化活性由金属催化剂的亲氧性和路易斯酸性决定。此外，我们展示了含氧官能团如何影响烯烃的形成。此外，所用金属三氟甲磺酸盐催化剂 Fe(OTf) 3和 Hf(OTf) 4的稳健性突出表现在它们能够以高分离产率将超过 2400 倍过量的 2-辛醇转化为辛烯。

  DOI：

  10.1039/c8ra02437e
• 作为产物：
  描述：

  2-正丁基呋喃 在 hafnium tetrakis(trifluoromethanesulfonate) 、 palladium 10% on activated carbon 、 氢气 作用下， 以 neat (no solvent) 为溶剂， 40.0~180.0 ℃ 、4.0 MPa 条件下， 反应 19.0h， 生成 二辛醚
  参考文献：
  名称：

  Rapid Ether and Alcohol C–O Bond Hydrogenolysis Catalyzed by Tandem High-Valent Metal Triflate + Supported Pd Catalysts

  摘要：

  The thermodynamically leveraged conversion of ethers and alcohols to saturated hydrocarbons is achieved efficiently with low loadings of homogeneous M(OTf)(n) + heterogeneous Pd tandem catalysts (M = transition metal; OTf = triflate; n = 4). For example, Hf(OTf)(4) mediates rapid endothermic ether reversible arrow alcohol and alcohol reversible arrow alkene equilibria, while Pd/C catalyzes the subsequent, exothermic alkene hydrogenation. The relative C-O cleavage rates scale as 30 degrees > 20 degrees > 1 degrees. The reaction scope extends to efficient conversion of biomass-derived ethers, such as THF derivatives, to the corresponding alkanes.

  DOI：

  10.1021/ja411546r
• 作为试剂：
  描述：

  五羰基铁 在 油酸 、 二辛醚 、 十二/十四烷基二甲基氧化胺 作用下， 以 neat (no solvent) 为溶剂， 反应 4.0h， 生成 iron oxide
  参考文献：
  名称：

  揭示单分子水平的双电子氧还原反应动力学

  摘要：

  通过将单分子荧光显微镜与传统电化学方法相结合，我们报告了对单个 Fe3O4 纳米颗粒上氧还原反应 (ORR) 的双电子 (2e) 途径的电催化动力学的研究。双电子 ORR 过程的动力学参数在单粒子水平上成功推导，揭示了单个纳米粒子之间动态异质性的潜在依赖性。此外，研究了单个 Fe3O4 纳米粒子在 2e ORR 过程中的性能稳定性。这项研究加深了我们对单分子和单粒子水平的电催化 ORR 过程，尤其是 2e 途径的理解。

  DOI：

  10.1021/jacs.0c06020

文献信息

• [EN] PYRROLOTRIAZINONE DERIVATIVES AS PI3K INHIBITORS<br/>[FR] DÉRIVÉS DE PYRROLOTRIAZINONE EN TANT QU'INHIBITEURS DES PI3K
  申请人：ALMIRALL SA

  公开号：WO2014060432A1

  公开（公告）日：2014-04-24

  New pyrrolotriazinone derivatives having the chemical structure of formula (I), are disclosed; as well as process for their preparation, pharmaceutical compositions comprising them and their use in therapy as inhibitors of Phosphoinositide 3-Kinases (PI3Ks)

  新的吡咯三唑酮衍生物具有化学结构式（I），公开；以及它们的制备方法，包括它们的药物组合物和它们作为磷脂酰肌醇3-激酶（PI3Ks）抑制剂在治疗中的应用。
• [EN] PHOTOCHROMIC AND ELECTROCHROMIC DIARYLETHENE COMPOUNDS WITH IMPROVED PHOTOSTABILITY AND SOLUBILITY<br/>[FR] COMPOSÉS DIARYLÉTHÈNE PHOTOCHROMIQUES ET ÉLECTROCHROMES PRÉSENTANT UNE PHOTOSTABILITÉ ET UNE SOLUBILITÉ AMÉLIORÉES
  申请人：SWITCH MAT INC

  公开号：WO2020198868A1

  公开（公告）日：2020-10-08

  A diarylethene compound reversibly convertible under photochromic and electrochromic conditions between a ring-open isomer of Formula (1A) and a ring-closed isomer of Formula (IB) wherein R5 is a substituted phenyl ring and Re is a substituted thiophene ring is provided. The photochromic-electrochromic diarylethene compound of Formula (1A)/(1B) have improved photochromic, electrochromic or photochromic and electrochromic properties, and is useful to provide variation of the light transmission properties of optical filters. The compound also possesses improved solubility making it suitable for incorporation in commercial products..

  一种二芳基乙烯化合物，在光致色变和电致色变条件下，在式（1A）的环开异构体和式（1B）的环闭异构体之间可逆转换，其中R5是取代苯环，Re是取代噻吩环。式（1A）/（1B）的光致-电致色变二芳基乙烯化合物具有改进的光致、电致或光致和电致性能，并可用于改变光学滤光片的透光性能。该化合物还具有改进的溶解性，适合用于商业产品中。
• Chemical conversions using sheet silicates: novel intermolecular dehydrations of alcohols to ethers and polymers
  作者：James A. Ballantine、Mary Davies、Howard Purnell、Mongkon Rayanakorn、John M. Thomas、Kevin J. Williams

  DOI：10.1039/c39810000427

  日期：——

  Aliphatic primary alcohols, when intercalated in certain ion-exchanged montmorillonites, react preferentially via an intermolecular nucleophilic displacement of water to give high yields of di-(alk-1-yl) ethers, rather than the competitive intramolecular dehydration to alkenes; an essentially similar process yields polymeric material, poly(phenylenemethylene), from benzyl alcohol, but aliphatic secondary

  当插入某些离子交换的蒙脱石中时，脂肪族伯醇优先通过分子间亲核取代水反应以产生高产率的二-（烷基-1-基）醚，而不是竞争性的分子内脱水生成烯烃。基本上类似的方法由苯甲醇产生聚合材料，聚苯撑亚甲基，而脂族仲和叔醇则几乎仅产生烯烃。
• Efficient carbon-supported heterogeneous molybdenum-dioxo catalyst for chemoselective reductive carbonyl coupling
  作者：Shengsi Liu、Jiaqi Li、Titel Jurca、Peter C. Stair、Tracy L. Lohr、Tobin J. Marks

  DOI：10.1039/c7cy00336f

  日期：——

  Reductive coupling of various carbonyl compounds to the corresponding symmetric ethers with dimethylphenylsilane is reported using a carbon-supported dioxo-molybdenum catalyst. The catalyst is air- and mositure-stable and can be easily separated from the reaction mixture for recycling. In addition, the catalyst is chemoselective, thus enabling the synthesis of functionallized ethers without requiring

  据报道，使用碳负载的二氧钼钼催化剂可将各种羰基化合物与二甲基苯基硅烷还原偶联至相应的对称醚上。该催化剂是空气和水分稳定的，并且可以容易地从反应混合物中分离出来以进行再循环。另外，该催化剂是化学选择性的，因此能够合成官能化的醚而无需牺牲性配体或保护基团。
• New bicyclic compounds as crac channel modulators
  申请人：Almirall, S.A.

  公开号：EP2738172A1

  公开（公告）日：2014-06-04

  The present invention relates to novel compounds which are inhibitors of CRAC channel activity. This invention also relates to pharmaceutical compositions containing them, process for their preparation and their use in therapy.

  这项发明涉及一种新型化合物，它们是CRAC通道活性的抑制剂。该发明还涉及含有这些化合物的药物组合物，它们的制备方法以及它们在治疗中的应用。

表征谱图