氘代氧化乙烯 | 6552-57-4

• 物质功能分类: 分析化学 - 标准品 - 农残、兽药及化肥类
• 分子结构分类: 有机化合物 - 有机杂环化合物 - 环氧化物
• 中文名称: 氘代氧化乙烯
• 中文别名: 氧化乙烯-D4
• 英文名称: oxirane-d4
• 英文别名: ethylene oxide-d₄；ethylene-d₄ oxide；2,2,3,3-tetradeuteriooxirane
• CAS: 6552-57-4
• 化学式: C₂H₄O
• 分子量: 48.0214
• InChiKey: IAYPIBMASNFSPL-LNLMKGTHSA-N

物化性质

• 熔点：
  -111 °C(lit.)
• 沸点：
  10.7 °C(lit.)
• 密度：
  0.896 g/mL at 25 °C
• 蒸气密度：
  1.52 (vs air)
• 闪点：
  -20°C
• 稳定性/保质期：
  避免强氧化剂、酸性物质和碱金属，避免光、明火及高温。

计算性质

• 辛醇/水分配系数(LogP)：
  -0.1
• 重原子数：
  3
• 可旋转键数：
  0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  1.0
• 拓扑面积：
  12.5
• 氢给体数：
  0
• 氢受体数：
  1

安全信息

• 危险品标志：
  F+,T
• 安全说明：
  S45,S53
• 危险类别码：
  R45
• WGK Germany：
  3
• 危险标志：
  GHS02,GHS04,GHS06,GHS08
• 危险品运输编号：
  UN 1040 2
• 危险性描述：
  H220,H280,H315,H319,H331,H335,H340,H350
• 危险性防范说明：
  P201,P210,P261,P305 + P351 + P338,P311,P410 + P403

SDS

---

SECTION 1: Identification of the substance/mixture and of the company/undertaking
Product identifiers
Product name : Ethylene-d4 oxide
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. : 6552-57-4

---

SECTION 2: Hazards identification
Classification of the substance or mixture
Classification according to Regulation (EC) No 1272/2008
Flammable gases (Category 1), H220
Acute toxicity, Oral (Category 3), H301
Acute toxicity, Inhalation (Category 3), H331
Eye irritation (Category 2), H319
Germ cell mutagenicity (Category 1B), H340
Carcinogenicity (Category 1B), H350
Specific target organ toxicity - single exposure (Category 3), Respiratory system, H335
Chronic aquatic toxicity (Category 3), H412
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)
Extremely flammable gas.
Contains gas under pressure; may explode if heated.
Causes skin irritation.
Causes serious eye irritation.
Toxic if inhaled.
May cause respiratory irritation.
May cause genetic defects.
May cause cancer.
Precautionary statement(s)
Obtain special instructions before use.
Keep away from heat/sparks/open flames/hot surfaces. - No smoking.
Avoid breathing gas.
P305 + P351 + P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove
contact lenses, if present and easy to do. Continue rinsing.
Call a POISON CENTER or doctor/ physician.
P410 + P403 Protect from sunlight. Store in a well-ventilated place.
Supplemental Hazard none
Statements
Restricted to professional users.
Other hazards - none

---

SECTION 3: Composition/information on ingredients
Substances
Chemical characterization : Isotopically labeled
Synonyms : Deuterated ethylene oxide
Oxirane-D4
Formula : C2D4O
Molecular Weight : 48,08 g/mol
CAS-No. : 6552-57-4
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

---

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. Take victim immediately to hospital. 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
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

---

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
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.

---

SECTION 6: Accidental release measures
Personal precautions, protective equipment and emergency procedures
Wear respiratory protection. 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. Discharge into the
environment must be avoided.
Methods and materials for containment and cleaning up
Clean up promptly by sweeping or vacuum.
Reference to other sections
For disposal see section 13.

---

SECTION 7: Handling and storage
Precautions for safe handling
Avoid exposure - obtain special instructions before use.Avoid contact with skin and eyes. 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)
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
Avoid contact with skin, eyes and clothing. Wash hands before breaks and immediately after handling
the product.
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
Complete suit protecting against chemicals, 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. Discharge into
the environment must be avoided.

---

SECTION 9: Physical and chemical properties
Information on basic physical and chemical properties
a) Appearance Form: Compressed gas
b) Odour no data available
c) Odour Threshold no data available
d) pH no data available
e) Melting point/freezing Melting point/range: -111 °C - lit.
point
f) Initial boiling point and 10,7 °C - lit.
boiling range
g) Flash point -20,00 °C - closed cup
h) Evapouration rate no data available
i) Flammability (solid, gas) no data available
j) Upper/lower Upper explosion limit: 99,90 %(V)
flammability or Lower explosion limit: 3,00 %(V)
explosive limits
k) Vapour pressure 1.440 hPa at 20,00 °C
2.080 hPa at 30,00 °C
3.950 hPa at 50,00 °C
l) Vapour density no data available
m) Relative density 0,896 g/mL at 25 °C0,896 g/cm3 at 25 °C
n) Water solubility no data available
o) Partition coefficient: n- log Pow: 0,300
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
Heat, flames and sparks. Extremes of temperature and direct sunlight.
Incompatible materials
Alcohols, Alkali metals, Ammonia, Oxidizing agents, Chemically active metals, and its salts
Hazardous 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 - 72 mg/kg
LC50 Inhalation - rat - 4,00 h - 800 ppm
Remarks: Lungs, Thorax, or Respiration:Other changes. Liver:Other changes. Kidney, Ureter,
Bladder:Other changes.
Skin corrosion/irritation
no data available
Serious eye damage/eye irritation
Eyes - rabbit
Result: Eye irritation - 6,00 h
Respiratory or skin sensitisation
no data available
Germ cell mutagenicity
In vivo tests showed mutagenic effects
Carcinogenicity
Possible human carcinogen
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
May cause respiratory irritation.
Specific target organ toxicity - repeated exposure
no data available
Aspiration hazard
no data available
Additional Information
RTECS: Not available
burning sensation, Cough, wheezing, laryngitis, Shortness of breath, Headache, Nausea, Vomiting,
Exposure to large amounts can cause:, Pulmonary edema. Effects may be delayed., Convulsions, Lung
irritation, To the best of our knowledge, the chemical, physical, and toxicological properties have not been
thoroughly investigated.

---

SECTION 12: Ecological information
Toxicity
Toxicity to fish LC50 - Pimephales promelas (fathead minnow) - 84 mg/l - 96,0 h
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
Harmful to aquatic life with long lasting effects.
no data available

---

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.

---

SECTION 14: Transport information
UN number
ADR/RID: 1040 IMDG: 1040 IATA: 1040
UN proper shipping name
ADR/RID: ETHYLENE OXIDE
IMDG: ETHYLENE OXIDE
IATA: Ethylene oxide
Passenger Aircraft: Not permitted for transport
Cargo Aircraft: Not permitted for transport
Transport hazard class(es)
ADR/RID: 2.3 (2.1) IMDG: 2.3 (2.1) IATA: 2.3 (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

---

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

---

SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  氘代氧化乙烯 生成 tetradeuterio-thiirane
  参考文献：
  名称：

  The Microwave Spectra, Structure, and Dipole Moments of Ethylene Oxide and Ethylene Sulfide

  摘要：

  The microwave spectra of C212H4O, C12C13H4O, C212D4O, C212H4S32, C212H4S34, and C212D4S32 have been determined. For each isotopic species three moments of inertia are obtained. From the 9 moments of inertia for each compound, a set of ``effective'' bond distances and angles (5 in number) have been selected. These ``effective'' bond distances are all self consistent to 0.002A or better. A brief discussion of the resulting structure is given. The dipole moments of C2H4O and C2H4S were determined from the magnitude of the Stark splitting.

  DOI：

  10.1063/1.1748331
• 作为产物：
  描述：

  乙烯-d4 在 间氯过氧苯甲酸 作用下， 以 1,2-二氯乙烷 为溶剂， 生成 氘代氧化乙烯
  参考文献：
  名称：

  间氯过氧苯甲酸对烯烃和乙烯环氧化的一级和二级氘动力学同位素作用的实验研究。

  摘要：

  乙烯和d（4）-乙烯被间氯过氧苯甲酸（MCPBA）环氧化的次级氘动力学同位素效应（DKIE）被确定为0.83或0.95 / alpha-H。各种烯烃的MCPBA和MCPBA-OD环氧化的二阶速率常数，在空间上对双键的访问方式有所不同（抗-倍半萜烯（2），四甲基乙烯（3），金刚烷-金刚烷（4），7-降冰片烯- 7'-降冰片烷（5），双（双环[3.3.1。]非-9-亚烷基）（6），双（纯金刚烷）（7），环己烯（8），1-辛烯（9），反式-5 -二癸烷（10）和2-甲基-1-戊烯（11））已在25摄氏度下使用UV动力学在二氯乙烷中测定，主要DKIE k（OH）/ k（OD）为1.05 +/-在所有情况下均为0.05。通过比较位阻烯烃的环氧化速率，这表明螺环的环氧化过渡态优于平面的。确定抗-二喹降冰片烯的环氧化产物为环氧化物和顺式-羟基酯，后者最有可能是通过原位生成的原位生成的间氯苯甲酸经酸催化的

  DOI：

  10.1021/jo981652x

文献信息

• Synthesis and Biological Evaluation of Pyridazinone Analogues as Potential Cardiac Positron Emission Tomography Tracers
  作者：Ajay Purohit、Heike Radeke、Michael Azure、Kelley Hanson、Richard Benetti、Fran Su、Padmaja Yalamanchili、Ming Yu、Megan Hayes、Mary Guaraldi、Mikhail Kagan、Simon Robinson、David Casebier

  DOI：10.1021/jm701443n

  日期：2008.5.1

  A series of fluorinated pyridazinone derivatives with IC50 values ranging from 8 to 4000 nM for the mitochondrial complex 1 (MC1) have been prepared. Structure-activity relationship (SAR) assessment indicated preference of the fluorine label to be incorporated on an alkyl side chain rather than directly on the pyridazinone moiety. Tissue distribution studies of a series of analogues ([18F] 22-28) in

  制备了一系列线粒体复合物1（MC1）的IC50值为8至4000 nM的氟化哒嗪酮衍生物。结构-活性关系（SAR）评估表明，优先选择将氟标记掺入烷基侧链，而不是直接掺入哒嗪酮部分。在Sprague-Dawley（SD）大鼠中进行的一系列类似物（[18F] 22-28）的组织分布研究确定[18F] 27是最有前途的放射性示踪剂，其在心脏组织中的摄取量很高（3.41％ID / g；术后30分钟）注射）以及有利的心脏与非目标器官分布比率。[18F] 27给药后SD大鼠和非人类灵长类动物的MicroPET图像可轻松评估60分钟内的心肌，对肺或肝的干扰最小。
• Contrast agents for myocardial perfusion imaging
  申请人：Casebier S. David

  公开号：US20050191238A1

  公开（公告）日：2005-09-01

  The present disclosure is directed, in part, to compounds and methods for imaging myocardial perfusion, comprising administering to a patient a contrast agent which comprises a compound that binds MC-1, and an imaging moiety, and scanning the patient using diagnostic imaging.

  本公开涉及部分用于心肌灌注成像的化合物和方法，包括向患者注射一种对MC-1结合的化合物和成像基团构成的造影剂，并利用诊断成像对患者进行扫描。
• SUBSTITUTED 4-AMINO-PIPERIDINES
  申请人：Gant Thomas G.

  公开号：US20100016365A1

  公开（公告）日：2010-01-21

  The present invention relates to new substituted 4-amino-piperidine opioid receptor modulators, pharmaceutical compositions thereof, and methods of use thereof.

  本发明涉及新的取代4-氨基哌啶类阿片受体调节剂，其药物组成物以及使用方法。
• Contrast agents for applications including perfusion imaging
  申请人：Robinson Simon P.

  公开号：US09408927B2

  公开（公告）日：2016-08-09

  The present invention is directed, in part, to compounds and methods for imaging the central nervous system or cancer, comprising administering to a subject a contrast agent which comprises a compound that binds MC-I, and an imaging moiety, and scanning the subject using diagnostic imaging.

  本发明在一定程度上涉及用于成像中枢神经系统或癌症的化合物和方法，包括向受试者施用包含结合MC-I的化合物和成像基团的造影剂，并利用诊断成像对受试者进行扫描。
• A New Facile Synthesis of D4-Pterosin B and D4-Bromopterosin, Deuterated Analogues of Ptaquiloside
  作者：Mohamed Attya、Monica Nardi、Antonio Tagarelli、Giovanni Sindona

  DOI：10.3390/molecules17055795

  日期：——

  bromopterosin (BrPt) represent the most convenient analogues in the detection of ptaquiloside by mass spectrometry. Pterosin sesquiterpenes are also involved in many patented biomedical protocols. In this work we introduce a new and convenient approach to the synthesis in three steps and more than 80% yield of d₄-pterosin B (d₄-Ptb) and d₄-bromopterosin (d₄-BrPt), useful as internal standards in the quantification

  Ptaquiloside (Pta) 是一种强效致癌物，存在于蕨类植物和土壤基质中，有可能渗滤到水生环境中。最近有报道称它存在于不同农场动物的奶中。蕨素 B (Ptb) 和溴蝶素 (BrPt) 是通过质谱法检测 ptaquiloside 的最方便的类似物。紫檀素倍半萜也涉及许多专利生物医学方案。在这项工作中，我们介绍了一种新的、方便的方法，通过三步合成 d₄-蝶呤 B (d₄-Ptb) 和 d₄-溴蝶素 (d₄-BrPt)，其产率超过 80%，可用作定量中的内标。鬼节苷。