117121-81-0

• 常用中文名：乙酸乙酯-d8
• 常用英文名：(2H5)Ethyl (2H3)acetate
• CAS号：117121-81-0
• 分子式：C₄D₈O₂
• 分子量：96.154
• 相关类别： 化学试剂 氘代试剂
• 发布时间：2018-05-08 08:00:00
• 更新时间：2024-01-02 21:43:31
• 下载msds

名称

• 中文名: 乙酸乙酯-d8
• 英文名: 1,1,2,2,2-pentadeuterioethyl 2,2,2-trideuterioacetate
• 英文别名: Essigsaeuremethylester-d8; 2,2,2-trideuterio-acetic acid pentadeuterioethyl ester; (H)Ethyl (H)acetate; Ethyl-d5 acetate-d3; 2,2,2-Trideuterio-essigsaeure-pentadeuterioaethylester; Aethylacetat-d8; Acetic-d acid, ethyl-d ester; MFCD00190440; Ethyl acetate-d8

物化性质

• 密度: 0.9±0.1 g/cm3
• 沸点: 73.9±3.0 °C at 760 mmHg
• 熔点: -84ºC(lit.)
• 分子式: C₄D₈O₂
• 分子量: 96.154
• 闪点: -3.3±0.0 °C
• 精确质量: 96.102646
• PSA: 26.30000
• LogP: 0.71
• 蒸汽压: 111.7±0.1 mmHg at 25°C
• 折射率: 1.373
• 储存条件:

  保持贮藏器密封、储存在阴凉、干燥的地方，确保工作间有良好的通风或排气装置 ，在 -20ºC下保存

• 稳定性:

  如果遵照规格使用和储存则不会分解，未有已知危险反应，避免酸、碱、氧化剂

• 分子结构:

  1、摩尔折射率：22.35

  2、摩尔体积（cm³/mol）：98

  3、等张比容（90.2K）：216

  4、表面张力（dyne/cm）：23.5

  5、介电常数：无可用的

  6、极化率（10^-24cm³）：8.86

  7、单一同位素质量：96.102643 Da

  8、标称质量：96 Da

  9、平均质量：96.1544 Da

• 计算化学:

  1.疏水参数计算参考值（XlogP）:无

  2.氢键供体数量:0

  3.氢键受体数量:2

  4.可旋转化学键数量:2

  5.互变异构体数量:无

  6.拓扑分子极性表面积26.3

  7.重原子数量:6

  8.表面电荷:0

  9.复杂度:49.5

  10.同位素原子数量:8

  11.确定原子立构中心数量:0

  12.不确定原子立构中心数量:0

  13.确定化学键立构中心数量:0

  14.不确定化学键立构中心数量:0

  15.共价键单元数量:1

• 更多:

  1. 性状：液体

  2. 密度（g/mL,25ºC）：0.984

  3. 相对蒸汽密度（g/mL,空气=1）：未确定

  4. 熔点（ºC）：-84

  5. 沸点（ºC）：77

  6. 沸点（ºC，0.5mmHg）：未确定

  7. 折射率：n 20/D 1.369(lit.)

  8. 闪点（°F）：140

  9. 比旋光度（ºF）：未确定

  10. 自燃点或引燃温度（ºC）：未确定

  11. 蒸气压（kPa,20ºC）：未确定

  12. 饱和蒸气压（kPa,110ºC）：未确定

  13. 燃烧热（KJ/mol）：未确定

  14. 临界温度（ºC）：未确定

  15. 临界压力（KPa）：未确定

  16. 油水（辛醇/水）分配系数的对数值：未确定

  17. 爆炸上限（%,V/V）：未确定

  18. 爆炸下限（%,V/V）：未确定

  19. 溶解性：未确定

MSDS

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 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 flammableR11 Xi IrritantR36 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 wordDanger Hazard statement(s) H225Highly flammable liquid and vapour. H319Causes serious eye irritation. H336May cause drowsiness or dizziness. Precautionary statement(s) P210Keep away from heat/sparks/open flames/hot surfaces. - No smoking. P261Avoid breathing dust/ fume/ gas/ mist/ vapours/ spray. P305 + P351 + P338IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing. Supplemental Hazard information (EU) EUH066Repeated exposure may cause skin dryness or cracking. Other hazards - none 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 ComponentClassificationConcentration Ethyl acetate-d8 CAS-No.117121-81-0Flam. Liq. 2; Eye Irrit. 2; STOT <= 100 % SE 3; H225, H319, H336, EUH066 Hazardous ingredients according to Directive 1999/45/EC ComponentClassificationConcentration Ethyl acetate-d8 CAS-No.117121-81-0F, Xi, R11 - R36 - R66 - R67 <= 100 % 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. 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 Carbon oxides 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 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. 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 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. SECTION 9: Physical and chemical properties Information on basic physical and chemical properties a) AppearanceForm: liquid b) Odourno data available c) Odour Thresholdno data available d) pHno data available e) Melting point/freezingMelting point/range: -84 °C - lit. point f) Initial boiling point and77 °C - lit. boiling range g) Flash point-3 °C - closed cup h) Evapouration rateno data available i) Flammability (solid, gas) no data available j) Upper/lowerno data available flammability or explosive limits k) Vapour pressureno data available l) Vapour densityno data available m) Relative density0,984 g/mL at 25 °C0,984 g/cm3 at 25 °C n) Water solubilityno data available o) Partition coefficient: n- no data available octanol/water p) Auto-ignitionno data available temperature q) Decompositionno data available temperature r) Viscosityno data available s) Explosive propertiesno data available t) Oxidizing propertiesno 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 no data available Hazardous decomposition products Other decomposition products - no data available In the event of fire: see section 5 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 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 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: 1173IMDG: 1173IATA: 1173 UN proper shipping name ADR/RID: ETHYL ACETATE IMDG: ETHYL ACETATE IATA:Ethyl acetate Transport hazard class(es) ADR/RID: 3IMDG: 3IATA: 3 Packaging group ADR/RID: IIIMDG: IIIATA: II Environmental hazards ADR/RID: noIMDG Marine pollutant: noIATA: 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 For this product a chemical safety assessment was not carried out SECTION 16: Other information Full text of H-Statements referred to under sections 2 and 3. EUH066Repeated exposure may cause skin dryness or cracking. Eye Irrit.Eye irritation Flam. Liq.Flammable liquids H225Highly flammable liquid and vapour. H319Causes serious eye irritation. H336May cause drowsiness or dizziness. STOT SESpecific 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.

安全

• 符号: GHS02, GHS07
• 信号词: Danger
• 危害声明: H225-H319-H336
• 补充危害声明: Repeated exposure may cause skin dryness or cracking.
• 警示性声明: P210-P261-P305 + P351 + P338
• 危害码 (欧洲): F: Flammable;Xi: Irritant;
• 风险声明 (欧洲): R36/37/38
• 安全声明 (欧洲): 16-26-36/37/39
• 危险品运输编码: UN 1173 3/PG 2
• WGK德国: 3

合成路线

1516-08-1 1186-52-3 ~% 117121-81-0

文献：Mido, Yoshiyuki; Shiomi, Hidenori; Matsuura, Hiroatsu; Raso, Miguel Angel; Garcia, M. Victoria; Morcillo, Jesus Journal of Molecular Structure, 1988 , vol. 176, p. 253 - 278

6485-58-1 ~% 117121-81-0

文献：Nolin Canadian Journal of Chemistry, 1953 , vol. 31, p. 1257

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