乙烷-13C2 | 52026-74-1

• 物质功能分类: 化学试剂 - 氘代试剂
• 分子结构分类: 有机化合物 - 碳氢化合物 - 饱和烃
• 中文名称: 乙烷-13C2
• 英文名称: (1,2-13C)ethane
• 英文别名: ethane-¹³C₂；[¹³C₂]ethane；Ethane-13C2；(1,2-13C2)ethane
• CAS: 52026-74-1
• 化学式: C₂H₆
• 分子量: 32.0476
• InChiKey: OTMSDBZUPAUEDD-ZDOIIHCHSA-N

物化性质

• 熔点：
  −172 °C(lit.)
• 沸点：
  −88 °C(lit.)
• 蒸气密度：
  1.05 (vs air)
• 稳定性/保质期：
  <p>遵照规定使用和储存，则不会分解。</p>

计算性质

• 辛醇/水分配系数(LogP)：
  1.3
• 重原子数：
  2
• 可旋转键数：
  0
• 环数：
  0.0
• sp3杂化的碳原子比例：
  1.0
• 拓扑面积：
  0
• 氢给体数：
  0
• 氢受体数：
  0

安全信息

• 储存条件：
  保持贮藏器密封，并将其放入一个紧密的容器中。储存时，请选择阴凉、干燥的地方。

SDS

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SECTION 1: Identification of the substance/mixture and of the company/undertaking
Product identifiers
Product name : Ethane-13C2
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. : 52026-74-1
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
Classification according to Regulation (EC) No 1272/2008
Flammable gases (Category 1), H220
Gases under pressure (Liquefied gas), H280
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
F+ Extremely flammable R12
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 Danger
Hazard statement(s)
H220 Extremely flammable gas.
H280 Contains gas under pressure; may explode if heated.
Precautionary statement(s)
P210 Keep away from heat/sparks/open flames/hot surfaces. - No smoking.
P410 + P403 Protect from sunlight. Store in a well-ventilated place.
Supplemental Hazard none
Statements
Other hazards - none

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SECTION 3: Composition/information on ingredients
Substances
Chemical characterization : Isotopically labeled
Formula : 13C2H6
Molecular Weight : 32,05 g/mol
CAS-No. : 52026-74-1
No components need to be disclosed according to the applicable regulations.
For the full text of the H-Statements and R-Phrases mentioned in this Section, see Section 16

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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
Flush eyes with water as a precaution.
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

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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 fire fighting if necessary.
Further information
Use water spray to cool unopened containers.

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SECTION 6: Accidental release measures
Personal precautions, protective equipment and emergency procedures
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
Clean up promptly by sweeping or vacuum.
Reference to other sections
For disposal see section 13.

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SECTION 7: Handling and storage
Precautions for safe handling
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.
Store under inert gas. hygroscopic
Specific end use(s)
A part 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
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 AXBEK (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.

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SECTION 9: Physical and chemical properties
Information on basic physical and chemical properties
a) Appearance Form: Liquefied gas
b) Odour no data available
c) Odour Threshold no data available
d) pH no data available
e) Melting point/freezing Melting point/range: -172 °C - lit.
point
f) Initial boiling point and -88 °C - lit.
boiling range
g) Flash point no data available
h) Evapouration rate no data available
i) Flammability (solid, gas) no data available
j) Upper/lower Upper explosion limit: 16 %(V) at 1013 hPa
flammability or Lower explosion limit: 3,0 %(V) at 1013 hPa
explosive limits
k) Vapour pressure no data available
l) Vapour density no data available
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
no data available

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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
Heat, flames and sparks. Extremes of temperature and direct sunlight.
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
no data available
Skin corrosion/irritation
no data available
Serious eye damage/eye irritation
Respiratory or skin sensitisation
no data available
Germ cell mutagenicity
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
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: Not available
Nausea, Dizziness, Headache, narcosis, 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
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

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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.

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SECTION 14: Transport information
UN number
ADR/RID: 1035 IMDG: 1035 IATA: 1035
UN proper shipping name
ADR/RID: ETHANE
IMDG: ETHANE
IATA: Ethane
Passenger Aircraft: Not permitted for transport
Transport hazard class(es)
ADR/RID: 2.1 IMDG: 2.1 IATA: 2.1
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
Full text of H-Statements referred to under sections 2 and 3.
H220 Extremely flammable gas.
H280 Contains gas under pressure; may explode if heated.
Full text of R-phrases referred to under sections 2 and 3
R12 Extremely flammable.
Further information
Copyright 2013 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.

反应信息

• 作为产物：
  描述：

  甲烷-13C 在 双氧水 、 Au-WO₃ 作用下， 以 水 为溶剂， 生成 乙烷-13C2
  参考文献：
  名称：

  打破 CH4 至 C2H6 光转化的活性与选择性权衡

  摘要：

  甲烷(CH 4 )光催化转化乙烷(C 2 H 6 )引起了学术界和工业界的广泛关注。通常，传统的CH 4 (OCM)氧化偶联可达到较高的C 2 H 6生产率，但不可避免的过度氧化限制了目标产物的选择性。传统的CH 4非氧化偶联(NOCM)虽然可以提高产物选择性，但由于热力学不利，其活性仍不理想。为了打破活性-选择性权衡，我们提出了一种H 2 O 2触发CH 4偶联的概念新机制，其中H 2 O 2衍生的·OH自由基被快速消耗，以将CH 4活化为·CH 3自由基原位表征技术、飞秒瞬态吸收光谱和密度泛函理论计算证实，它是放热的，绕过了光空穴直接激活CH 4以及·CH 3和·OH自由基之间的相互作用的吸热步骤。通过该途径，所设计的Au-WO 3纳米片在自行设计的纳米片中实现了前所未有的C 2 H 6生产率，为76.3 mol mol Au –1 h –1 ，选择性为95.2%，TON为1542.7

  DOI：

  10.1021/jacs.4c03546

文献信息

• ATP-Independent Formation of Hydrocarbons Catalyzed by Isolated Nitrogenase Cofactors
  作者：Chi Chung Lee、Yilin Hu、Markus W. Ribbe

  DOI：10.1002/anie.201108916

  日期：2012.2.20

  Reduce to produce: Molybdenum‐ and vanadium‐nitrogenase cofactors have been isolated and shown to reduce carbon monoxide and cyanide ions to a mixture of alkanes and alkenes in the presence of a strong reductant, europium(II) diethylenetriaminepentaacetate (see scheme). Various hydrocarbons of up to seven carbon atoms in length are detected as products in these ATP‐free reactions.

  还原生成：已分离出钼和钒氮酶辅助因子，并显示在强还原剂二亚乙基三胺五乙酸铕 (II) 存在下，可将一氧化碳和氰化物离子还原为烷烃和烯烃的混合物（参见方案）。在这些不含 ATP 的反应中，检测到各种长达七个碳原子的碳氢化合物作为产物。
• Ethene Activation and Catalytic Hydrogenation by a Low-Valent Uranium Pentalene Complex
  作者：Nikolaos Tsoureas、Laurent Maron、Alexander F. R. Kilpatrick、Richard A. Layfield、F. Geoffrey N. Cloke

  DOI：10.1021/jacs.9b11929

  日期：2020.1.8

  The reaction of the uranium(III) complex [U(η8-Pn††)(η5-Cp*)] (1) (Pn†† = C8H4(1,4-SiiPr3)2, Cp* = C5Me5) with ethene at atmospheric pressure produces the ethene-bridged di-uranium complex [(η8-Pn††)(η5-Cp*)}2U(μ:η2:η2-C2H4)] (2). A computational analysis of 2 reveals that coordination of ethene to uranium reduces the carbon-carbon bond order from two to a value consistent with a single bond, with

  铀 (III) 配合物 [U(η8-Pn††)(η5-Cp*)] (1) (Pn†† = C8H4(1,4-SiiPr3)2, Cp* = C5Me5) 与乙烯的反应在大气压下产生乙烯桥连二铀络合物 [(η8-Pn††)(η5-Cp*)}2U(μ:η2:η2-C2H4)] (2)。对 2 的计算分析表明，乙烯与铀的配位将碳 - 碳键的顺序从两个减少到与单键一致的值，同时铀的正式氧化态从 1 中的 +3 变为 2 中的 +4此外，2中的铀-乙烯键合是δ型的，主要的铀贡献来自f/d杂化轨道。配合物 2 与氢气反应生成乙烷并重新形成 1，导致发现配合物 1 在环境条件下也催化乙烯的氢化。
• Evaluation of the Catalytic Relevance of the CO‐Bound States of V‐Nitrogenase
  作者：Chi Chung Lee、Jarett Wilcoxen、Caleb J. Hiller、R. David Britt、Yilin Hu

  DOI：10.1002/anie.201800189

  日期：2018.3.19

  Binding and activation of CO by nitrogenase is a topic of interest because CO is isoelectronic to N2, the physiological substrate of this enzyme. The catalytic relevance of one‐ and multi‐CO‐bound states (the lo‐CO and hi‐CO states) of V‐nitrogenase to C−C coupling and N2 reduction was examined. Enzymatic and spectroscopic studies demonstrate that the multiple CO moieties in the hi‐CO state cannot be coupled

  固氮酶对CO的结合和激活是一个令人感兴趣的话题，因为CO与该酶的生理底物N 2等电。研究了V-硝化酶的一键和多键结合状态（lo-CO和hi-CO状态）与C-C偶联和N 2还原的催化相关性。酶促和光谱学研究表明，hi-CO状态下的多个CO部分无法原样偶联，这表明C-C偶联需要进一步活化和/或减少结合的CO实体。而且，这些研究揭示了N 2活性降低之间的有趣关系。减少并增加了lo-CO态，这表明在lo-CO态中由单个CO部分桥接的带状Fe原子具有催化相关性。总之，这些结果提供了一个有用的框架，可通过进一步探索V-硝化酶的lo-CO构象的效用来深入了解固氮酶催化的反应。
• Coupling conversion of methane with carbon monoxide <i>via</i> carbonylation over Zn/HZSM-5 catalysts
  作者：Fuli Wen、Jin Zhang、Zhiyang Chen、Ziqiao Zhou、Hongchao Liu、Wenliang Zhu、Zhongmin Liu

  DOI：10.1039/d0cy01983f

  日期：——

  effectively via carbonylation with CO over Zn/HZSM-5 catalysts under mild conditions. The selectivity to aromatics alone reaches 80% among all hydrocarbon products at 823 K, whereas as high as 92% ethane selectivity is achieved at a lower temperature of 673 K. 13CO isotope labelling experiments demonstrate that approximately 50% of the carbon atoms in all the products originate from carbon monoxide, whereas

  将甲烷有效地直接转化为增值化学品对燃料和化学品的长期可持续性具有重要意义，但由于其高惰性，仍然是一项重大挑战。此处报道的是，在温和条件下，通过在Zn / HZSM-5催化剂上用CO进行羰基化可以有效地活化甲烷。在823 K时，所有烃类产品中仅对芳烃的选择性就达到80％，而在673 K的较低温度下，对乙烷的选择性高达92％。13CO同位素标记实验表明，所有产物中大约50％的碳原子来自一氧化碳，而另一半碳来自甲烷，这表明烃产物的前体是酰基化合物和/或羰基化形成的乙酸甲烷与一氧化碳混合。这为在温和的反应条件下将甲烷转化为增值化学品提供了潜力。
• In‐Situ Nanostructuring and Stabilization of Polycrystalline Copper by an Organic Salt Additive Promotes Electrocatalytic CO ₂ Reduction to Ethylene
  作者：Arnaud Thevenon、Alonso Rosas‐Hernández、Jonas C. Peters、Theodor Agapie

  DOI：10.1002/anie.201907935

  日期：2019.11.18

  molecular systems with heterogeneous catalysts is a promising approach for the development of new electrodes, combining the advantages of both approaches. In the context of CO2 electroreduction, molecular enhancement of planar copper electrodes has enabled promising advancement towards high Faradaic efficiencies for multicarbon products. Besides, nanostructured copper electrodes have also demonstrated

  结合均相分子系统和非均相催化剂是开发新电极的有前途的方法，结合了这两种方法的优点。在CO2电解还原的背景下，平面铜电极的分子增强已使有希望的进展朝着多碳产品的高法拉第效率迈进。此外，纳米结构的铜电极在较低的过电位下也表现出增强的性能。在本文中，我们报告了一种新颖便捷的纳米结构铜电极的制备方法，该方法使用N，N'-乙撑菲咯啉二溴化物作为分子添加剂。在超过40小时的时间内，观察到C≥2产物的选择性高达70％，而表面形态没有明显变化。机理研究揭示了有机添加剂的几种作用，包括：