丁烷-1,1,1,4,4,4-d6 | 13183-67-0

• 分子结构分类: 有机化合物 - 碳氢化合物 - 饱和烃
• 中文名称: 丁烷-1,1,1,4,4,4-d6
• 中文别名: 丁烷-1,1,1,4,4,4-D6
• 英文名称: 1,1,1,4,4,4-Hexadeuterio-butan
• 英文别名: butane-1,1,1,4,4,4-d6；1,1,1,4,4,4-hexadeuteriobutane
• CAS: 13183-67-0
• 化学式: C₄H₁₀
• 分子量: 64.0758
• InChiKey: IJDNQMDRQITEOD-WFGJKAKNSA-N

物化性质

• 熔点：
  −138 °C(lit.)
• 沸点：
  −0.5 °C(lit.)
• 蒸气密度：
  2.11 (vs air)

计算性质

• 辛醇/水分配系数(LogP)：
  2.9
• 重原子数：
  4
• 可旋转键数：
  1
• 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

• 危险品标志：
  F,Xi
• 安全说明：
  S16,S26,S33,S38
• 危险类别码：
  R36/37,R11
• 危险标志：
  GHS02,GHS04
• 危险品运输编号：
  UN 1011 2.1
• 危险性描述：
  H220,H280
• 危险性防范说明：
  P210,P377,P381,P410 + P403

SDS

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Section 1. IDENTIFICATION OF THE SUBSTANCE/MIXTURE
Product identifiers
Product name : Butane-1,1,1,4,4,4-d6
CAS-No. : 13183-67-0
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 [EU-GHS/CLP]
Gases under pressure (Liquefied gas)
Classification according to EU Directives 67/548/EEC or 1999/45/EC
Extremely flammable.
Label elements
Labelling according Regulation (EC) No 1272/2008 [CLP]
Pictogram
Signal word Warning
Hazard statement(s)
H280 Contains gas under pressure; may explode if heated.
Precautionary statement(s)
P410 + P403 Protect from sunlight. Store in a well-ventilated place.
Supplemental Hazard none
Statements
According to European Directive 67/548/EEC as amended.
Hazard symbol(s)
R-phrase(s)
R12 Extremely flammable.
S-phrase(s)
S16 Keep away from sources of ignition - No smoking.
Other hazards - none

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Section 3. COMPOSITION/INFORMATION ON INGREDIENTS
Substances
Formula : C4D6H4
Molecular Weight : 64,16 g/mol
Component Concentration
Butane-1,1,1,4,4,4-d6
CAS-No. 13183-67-0 -

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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
narcosis, Dermatitis
Indication of any immediate medical attention and special treatment needed
no data available

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Section 5. FIRE-FIGHTING 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
no data available
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 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
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.
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 uses
no data available

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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).

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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: -138 °C - lit.
point
f) Initial boiling point and -0,5 °C - lit.
boiling range
g) Flash point no data available
h) Evaporation rate no data available
i) Flammability (solid, gas) no data available
j) Upper/lower Upper explosion limit: 8,40 %(V)
flammability or Lower explosion limit: 1,80 %(V)
explosive limits
k) Vapour pressure 2.426 hPa at 25,00 °C
3.556,67 hPa at 37,70 °C
l) Vapour density no data available
m) Relative density no data available
n) Water solubility no data available
o) Partition coefficient: n- log Pow: 2,890
octanol/water
p) Autoignition 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
no data available
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
no data available

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Section 11. TOXICOLOGICAL INFORMATION
Information on toxicological effects
Acute toxicity
no data available
LC50 Inhalation - rat - 4,00 h - 658.000 mg/m3
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 May be harmful if swallowed.
Skin May be harmful if absorbed through skin. May cause skin irritation.
Eyes May cause eye irritation.
Signs and Symptoms of Exposure
narcosis, Dermatitis
Additional Information
RTECS: Not available

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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
no data available
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: 2037 IMDG: 2037 IATA: 2037
UN proper shipping name
ADR/RID: RECEPTACLES, SMALL, CONTAINING GAS
IMDG:
IATA:
Transport hazard class(es)
ADR/RID: 2.2 IMDG: 2.2 IATA: 2.2
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
N/A

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SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  丁烷-1,1,1,4,4,4-d6 在 镍 作用下， 以 gas 为溶剂， 生成 alkaline earth salt of/the/ methylsulfuric acid
  参考文献：
  名称：

  Nickel ions effect a highly specific 1,4-dehydrogenation of hydrocarbons in the gas phase: metallacycles are not involved

  摘要：

  DOI：

  10.1021/ja00387a024

文献信息

• Gas-phase studies of alkane oxidation by transition-metal oxides. Selective oxidation by CrO+
  作者：H. Kang、J. L. Beauchamp

  DOI：10.1021/ja00284a011

  日期：1986.11

  of alkenes and alkanes occur. In reactions with cyclic alkanes, cyclopropane and cyclobutane yield products characteristic of C-C bond cleavage. In contrast, reactions with cyclopentane and cyclohexane mainly involve dehydrogenation and elimination of H/sub 2/O. A series of hydrogen abstraction reactions are examined to determine the bond dissociation energy D/sup 0/ (CrO/sup +/-H) = 89 +/- 5 kcal

  已经通过使用离子束反应散射技术研究了 CrO/sup +/ 与烷烃的气相反应。CrO/sup +/ 与大于甲烷的烷烃发生容易的反应。CrO/sup +/ 选择性氧化乙烷以形成乙醇。除了可能形成醇外，与较大烷烃的反应更为复杂，产生的产物会发生脱氢和烯烃和烷烃的损失。在与环状烷烃的反应中，环丙烷和环丁烷产生具有 CC 键断裂特征的产物。相比之下，环戊烷和环己烷的反应主要涉及脱氢和消除H/sub 2/O。检查一系列夺氢反应以确定键离解能 D/sup 0/ (CrO/sup +/-H) = 89 +/- 5 kcal mol/sup -1/。这种键能对 CrO/sup +/ 与烷烃的反应机制有影响，导致提出多中心反应中间体的建议，其中烷基 CH 键添加到 Cr/sup +/-O 键作为初始步骤。这得到了对 Cr/sup +/ 与醇反应的检验的支持。
• Ion beam studies of the reactions of atomic cobalt ions with alkanes: determination of metal-hydrogen and metal-carbon bond energies and an examination of the mechanism by which transition metals cleave carbon-carbon bonds
  作者：P. B. Armentrout、J. L. Beauchamp

  DOI：10.1021/ja00394a010

  日期：1981.2

  dissociation energies obtained are D/sup 0/(Co/sup +/-H) = 52 +- 4 kcal/mol, D/sup 0/(Co-H) = 39 +- 6 kcal/mol, D/sup 0/(Co/sup +/-CH/sub 3/) = 61 +- 4 kcal/mol, and D/sup 0/(Co-CH/sub 3/) = 41 +- 10 kcal/mol.

  离子束装置用于研究单电荷钴正离子与氢和 17 烷烃的反应。确定作为动能函数的反应截面和产物分布。除甲烷和乙烷外，所有烷烃都观察到放热的碳-碳键裂解反应。涉及将 CC 和 CH 键氧化加成到钴作为第一步的机制被证明可以解释所有能量下的所有主要反应。几个吸热过程的解释允许提取热化学数据。获得的键解离能为 D/sup 0/(Co/sup +/-H) = 52 +- 4 kcal/mol, D/sup 0/(Co-H) = 39 +- 6 kcal/mol, D/ sup 0/(Co/sup +/-CH/sub 3/) = 61 +- 4 kcal/mol，和 D/sup 0/(Co-CH/sub 3/) = 41 +- 10 kcal/mol。
• Mechanistic and kinetic study of alkane activation by titanium(I) and vanadium(I) in the gas phase. Lifetimes of reaction intermediates
  作者：M. A. Tolbert、J. L. Beauchamp

  DOI：10.1021/ja00284a012

  日期：1986.11

  2-eliminations for both V/sup +/ and Ti/sup +/, where deuterium scrambling may occur in the latter case. It is proposed that some 1,3-elimination of hydrogen also occurs in the reaction of Ti/sup +/ with n-butane. Although the dehydrogenation reactions of V/sup +/ and Ti/sup +/ appear to be similar to those of Ru/sup +/ and Rh/sup +/, there are some important differences in the reactivity of V/sup +/. Extensive

  使用离子束装置研究了 Ti/sup +/ 和 V/sup +/ 与几种氘标记烷烃的反应。观察到的这两种金属离子的主要反应是单脱氢和双脱氢。对于 Ti/sup +/ 也观察到烷烃损失反应，但可能是由于电子激发态。通过使用部分氘代烷烃研究脱氢机制。结果与 V/sup +/ 和 Ti/sup +/ 的 1,2-消除一致，其中在后一种情况下可能发生氘加扰。有人提出，在 Ti/sup +/ 与正丁烷的反应中也会发生一些氢的 1,3-消除。尽管 V/sup +/ 和 Ti/sup +/ 的脱氢反应似乎与 Ru/sup +/ 和 Rh/sup +/ 的脱氢反应相似，但 V/sup +/ 的反应性存在一些重要差异。广泛的加合物形成和大的氘同位素效应与反应中间体一致，与 Ti/sup +/、Ru/sup +/ 和 Rh/sup +/ 相比，V/sup +/ 的寿命相对较长。碰撞稳定性研究用于估计当 Ti/sup
• Hydrocarbon activation by gas-phase lanthanide cations: interaction of praseodymium (Pr+), europium (Eu+), and gadolinium (Gd+) with small alkanes, cycloalkanes, and alkenes
  作者：J. Bruce. Schilling、J. L. Beauchamp

  DOI：10.1021/ja00209a002

  日期：1988.1

  reactivity. Gd/sup +/ can be thought of as having two valence electrons, and indeed it reacts similarly to Sc/sup +/ and the other group 3 metal ions Y/sup +/ and La/sup +/, yielding products corresponding to elimination of hydrogen, alkanes, and alkenes. The elimination of neutral alkenes in the reaction of Gd/sup +/ with alkanes results in the formation of metal dialkyl or hydrido-alkyl complexes. This finding

  作者描述了气相镧系元素离子、镨 (Pr/sup +/)、铕 (Eu/sup +/) 和钆 (Gd/sup +/) 与小烷烃、环烷烃、烯烃和几种含氧化合物。只有 Gd/sup +/ 可以激活烷烃的 CH 和 CC 键。Gd/sup +/ (4f/sup 7/5d/sup 1/6s/sup 1/)的基态电子构型与Pr/sup +/- (4f/sup 3/6s/sup 1/)不同和 Eu/sup +/- (4f/sup 7/6s/sup 1/)，得出的结论是 f 电子在金属离子反应性中的作用很小。Gd/sup +/ 可以认为有两个价电子，实际上它与Sc/sup +/ 和其他第3 族金属离子Y/sup +/ 和La/sup +/ 的反应类似，产生对应于消除的产物氢、烷烃和烯烃。在 Gd/sup +/ 与烷烃的反应中中性烯烃的消除导致金属二烷基或氢化烷基配合物的形成。该发现导致对介于 110 和 130
• Kinetic energy release distributions as a probe of transition-metal-mediated hydrogen-hydrogen, carbon-hydrogen, and carbon-carbon bond formation processes: reactions of cobalt and nickel ions with alkanes
  作者：Maureen A. Hanratty、J. L. Beauchamp、Andreas J. Illies、Petra. Van Koppen、M. T. Bowers

  DOI：10.1021/ja00209a001

  日期：1988.1