乙酸乙酯-d8 | 117121-81-0

• 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 - 有机酸及其衍生物 - 羧酸及其衍生物
• 中文名称: 乙酸乙酯-d8
• 中文别名: 氘代乙酸乙酯-D8
• 英文名称: [D8]-ethyl acetate
• 英文别名: deuterated ethyl acetate；Essigsaeuremethylester-d8；Aethylacetat-d8；2,2,2-trideuterio-acetic acid pentadeuterioethyl ester；2,2,2-Trideuterio-essigsaeure-pentadeuterioaethylester；Ethyl acetate-d8；1,1,2,2,2-pentadeuterioethyl 2,2,2-trideuterioacetate
• CAS: 117121-81-0
• 化学式: C₄H₈O₂
• 分子量: 96.0428
• InChiKey: XEKOWRVHYACXOJ-AUOAYUKBSA-N

物化性质

• 熔点：
  -84 °C(lit.)
• 沸点：
  77 °C(lit.)
• 密度：
  0.984 g/mL at 25 °C
• 闪点：
  -3 °C
• 溶解度：
  可溶于氯仿（少许）、甲醇（少许）
• 稳定性/保质期：

  如果按照规格正确使用和储存，则不会发生分解，不存在已知的危险反应。应避免接触酸、碱及氧化剂。

计算性质

• 辛醇/水分配系数(LogP)：
  0.7
• 重原子数：
  6
• 可旋转键数：
  2
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.75
• 拓扑面积：
  26.3
• 氢给体数：
  0
• 氢受体数：
  2

安全信息

• 危险品标志：
  F,Xi
• 安全说明：
  S16,S26,S36/37/39
• 危险类别码：
  R36/37/38
• WGK Germany：
  1,3
• 危险标志：
  GHS02,GHS07
• 危险品运输编号：
  UN 1173 3/PG 2
• 危险性描述：
  H225,H319,H336
• 危险性防范说明：
  P210,P261,P305 + P351 + P338

SDS

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SECTION 1: Identification of the substance/mixture and of the company/undertaking
Product identifiers
Product name : Ethyl acetate-d8
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. : 117121-81-0
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
Flammable liquids (Category 2), H225
Eye irritation (Category 2), H319
Specific target organ toxicity - single exposure (Category 3), H336
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 Highly flammable R11
Xi Irritant R36
R66
R67
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)
H225 Highly flammable liquid and vapour.
H319 Causes serious eye irritation.
H336 May cause drowsiness or dizziness.
Precautionary statement(s)
P210 Keep away from heat/sparks/open flames/hot surfaces. - No smoking.
P261 Avoid breathing dust/ fume/ gas/ mist/ vapours/ spray.
P305 + P351 + P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove
contact lenses, if present and easy to do. Continue rinsing.
Supplemental Hazard information (EU)
EUH066 Repeated exposure may cause skin dryness or cracking.
Other hazards - none

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SECTION 3: Composition/information on ingredients
Substances
Chemical characterization : Isotopically labeled
Synonyms : Ethyl-d5 acetate-d3
Ethyl-d5 acetate-d3
Formula : C4O2D8
Molecular Weight : 96,15 g/mol
CAS-No. : 117121-81-0
Hazardous ingredients according to Regulation (EC) No 1272/2008
Component Classification Concentration
Ethyl acetate-d8
CAS-No. 117121-81-0 Flam. Liq. 2; Eye Irrit. 2; STOT <= 100 %
SE 3; H225, H319, H336,
EUH066
Hazardous ingredients according to Directive 1999/45/EC
Component Classification Concentration
Ethyl acetate-d8
CAS-No. 117121-81-0 F, Xi, R11 - R36 - R66 - R67 <= 100 %
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
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

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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
Use personal protective equipment. 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
Contain spillage, and then collect with an electrically protected vacuum cleaner or by wet-brushing and
place in container for disposal according to local regulations (see section 13).
Reference to other sections
For disposal see section 13.

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SECTION 7: Handling and storage
Precautions for safe handling
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. Containers which are
opened must be carefully resealed and kept upright to prevent leakage.
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 ABEK (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: liquid
b) Odour no data available
c) Odour Threshold no data available
d) pH no data available
e) Melting point/freezing Melting point/range: -84 °C - lit.
point
f) Initial boiling point and 77 °C - lit.
boiling range
g) Flash point -3 °C - closed cup
h) Evapouration rate no data available
i) Flammability (solid, gas) no data available
j) Upper/lower no data available
flammability or
explosive limits
k) Vapour pressure no data available
l) Vapour density no data available
m) Relative density 0,984 g/mL at 25 °C0,984 g/cm3 at 25 °C
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
no data available
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
May cause drowsiness or dizziness.
Specific target organ toxicity - repeated exposure
no data available
Aspiration hazard
no data available
Additional Information
RTECS: Not available
Central nervous system depression, prolonged or repeated exposure can cause:, Nausea, Headache,
Vomiting, narcosis, anemia

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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: 1173 IMDG: 1173 IATA: 1173
UN proper shipping name
ADR/RID: ETHYL ACETATE
IMDG: ETHYL ACETATE
IATA: Ethyl acetate
Transport hazard class(es)
ADR/RID: 3 IMDG: 3 IATA: 3
Packaging group
ADR/RID: II IMDG: II IATA: II
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.
EUH066 Repeated exposure may cause skin dryness or cracking.
Eye Irrit. Eye irritation
Flam. Liq. Flammable liquids
H225 Highly flammable liquid and vapour.
H319 Causes serious eye irritation.
H336 May cause drowsiness or dizziness.
STOT SE Specific target organ toxicity - single exposure
Full text of R-phrases referred to under sections 2 and 3
F Highly flammable
Xi Irritant
R11 Highly flammable.
R36 Irritating to eyes.
R66 Repeated exposure may cause skin dryness or cracking.
R67 Vapours may cause drowsiness and dizziness.
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

• 作为反应物：
  描述：

  氘代丙酮 、 乙酸乙酯-d8 在 potassium tert-butylate 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 以70%的产率得到1,1,1,3,3,5,5,5-octadeuterio-pentane-2,4-dione; deuterio-enol form
  参考文献：
  名称：

  一种杂配金属络合物及其电致有机发光器件 应用

  摘要：

  本发明披露了一种有机杂配金属络合物电致磷光化合物，由具有发光性能的主配体和含有氘取代辅助配体与金属构成有机金属电致发光络合物，可应用于有机发光器件OLED。所披露的金属络合物具有如下化学式：其中金属M＝Ir，Eu，Os；其特征在于辅助配体中含氘代原子，其强化的超共轭性增加了发光材料的稳定性、延长了所应用于OLED器件的使用寿命。本发明也披露一种制备部分或全部含氘的酰酮类化合物方法。该部分或全部含氘的酰酮类化合物还可含有可交联功能团，有利于通过溶液成膜后获得不溶、不融的交联结构发光材料，提升OLED发光器件的稳定性。

  公开号：

  CN109796500B
• 作为产物：
  描述：

  氘代乙醇 、 乙酸-D3 以 苯 为溶剂， 生成 乙酸乙酯-d8
  参考文献：
  名称：

  乙酸乙酯和三个氘代类似物的振动光谱、法向振动和旋转异构

  摘要：

  摘要 乙酸乙酯 CH3COOC2H5、CD3COOC2H5、CH3COOC2D5 和 CD3COOC2D5 的液态和晶态的红外和拉曼光谱已记录在 3500-200 cm-1 区域。这些光谱是基于它们之间的光谱比较以及与先前研究的三氯类似物 CCl3COOC2H5 和 CCl3COOC2D5 的光谱比较进行分析的。所有处于结晶状态的乙酸乙酯都给出两个完全分离的羰基拉伸拉曼谱带，表明在晶体单元中存在两个或偶数个分子。液态光谱表现出许多由围绕 CX3COOCX2CX3 轴（X = H 和 D）的反式和反式构象异构体产生的带对，并且反式构象异构体的带持续处于结晶状态。已使用 MVIB 程序对两种异构模型进行了四种物种的法向坐标计算。结果令人满意地解释了氘代的波数位移和能带对的性质和分离，并表明骨架伸缩振动之间存在大量的振动耦合。

  DOI：

  10.1016/0022-2860(88)80246-1

文献信息

• Highly enantioselective copper-catalyzed substitution of allylic chlorides with diorganozincs
  作者：Frank Dübner、Paul Knochel

  DOI：10.1016/s0040-4039(00)01671-3

  日期：2000.11

  The new ferrocenyl ligand 1i allows the performance of a highly enantioselective copper catalyzed SN2′-allylic substitution of allylic chlorides with diorganozincs, providing substituted products with enantiomeric excesses of up to 98%.

  新的二茂铁基配体1i允许用二有机锌对铜进行的高对映选择性的铜催化S N 2'-烯丙基取代，从而为取代的产物提供高达98％的对映体过量。
• Pyridin-2-one Synthesis Using Ester Enolates and Aryl Aminoaldehydes and Ketones
  作者：Tushar Apsunde、Ryan P. Wurz

  DOI：10.1021/jo500284n

  日期：2014.4.4

  An aldol-like cyclocondensation has been used to prepare heterocyclic-fused pyridin-2-ones from aminoaldehydes and ketones upon treatment with a lithium enolate of ethyl acetate or alpha-substituted acetates. These motifs are present in a large number of biologically active natural products and synthetic compounds and can be accessed using mild reaction conditions using readily available starting materials. This methodology allows access to pyrimidinopyridin-2-ones, pyrazolopyridin-2-ones, and pyridopyridazine diones with varying substitution patterns.