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乙醇-D1 | 925-93-9

中文名称
乙醇-D1
中文别名
氘代乙醇-d1;氘代乙醇;氚代已醇;乙醇-d1
英文名称
ethyl [2]alcohol
英文别名
ethanol-d1;ethanol-d;deuterated ethanol;ethanol-OD;deuteriooxyethane
乙醇-D1化学式
CAS
925-93-9
化学式
C2H6O
mdl
——
分子量
47.0611
InChiKey
LFQSCWFLJHTTHZ-WFVSFCRTSA-N
BEILSTEIN
——
EINECS
——
  • 物化性质
  • 计算性质
  • ADMET
  • 安全信息
  • SDS
  • 制备方法与用途
  • 上下游信息
  • 反应信息
  • 文献信息
  • 表征谱图
  • 同类化合物
  • 相关功能分类
  • 相关结构分类

物化性质

  • 熔点:
    -130 °C(lit.)
  • 沸点:
    78 °C(lit.)
  • 密度:
    0.806 g/mL at 25 °C
  • 闪点:
    55 °F
  • 溶解度:
    溶于所有有机溶剂
  • 稳定性/保质期:

    常温常压下稳定,避免与空气和分接触。

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:
    0.0
  • sp3杂化的碳原子比例:
    1.0
  • 拓扑面积:
    20.2
  • 氢给体数:
    1
  • 氢受体数:
    1

ADMET

毒理性
  • 副作用
神经毒素 - 急性溶剂综合症 职业性肝毒素 - 继发性肝毒素:职业环境中潜在毒性效应的判断基于人类摄入或动物实验的中毒案例。 生殖毒素 - 对生殖系统有毒的化学物质,包括对后代缺陷以及损伤男性或女性生殖功能的化学物质。生殖毒性包括发育影响。参见生殖毒性风险评估指南。
Neurotoxin - Acute solvent syndrome Occupational hepatotoxin - Secondary hepatotoxins: the potential for toxic effect in the occupational setting is based on cases of poisoning by human ingestion or animal experimentation. Reproductive Toxin - A chemical that is toxic to the reproductive system, including defects in the progeny and injury to male or female reproductive function. Reproductive toxicity includes developmental effects. See Guidelines for Reproductive Toxicity Risk Assessment.
来源:Haz-Map, Information on Hazardous Chemicals and Occupational Diseases

安全信息

  • 危险等级:
    3.1
  • 危险品标志:
    F
  • 安全说明:
    S16,S7
  • 危险类别码:
    R11
  • WGK Germany:
    1
  • 海关编码:
    28459000
  • 包装等级:
    II
  • 危险类别:
    3.1
  • 危险品运输编号:
    UN 1170 3/PG 2
  • 危险标志:
    GHS02
  • 危险性描述:
    H225
  • 危险性防范说明:
    P210
  • 储存条件:
    请将容器密封保存,并存放在阴凉、干燥处。

SDS

SDS:84a828f2a536c285dc1ea9762344b582
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Name: ETOH-D 99 Atom% D Material Safety Data Sheet
Synonym: Ethano
CAS: 925-93-9
Section 1 - Chemical Product MSDS Name:ETOH-D 99 Atom% D Material Safety Data Sheet
Synonym:Ethano

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
925-93-9 ETOH-D 99 213-128-9
Hazard Symbols: F
Risk Phrases: 11

Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Highly flammable.Flammable liquid.
Potential Health Effects
Eye:
Contact with eyes may cause severe irritation, and possible eye burns.
Skin:
May cause skin irritation. Prolonged and/or repeated contact may cause defatting of the skin and dermatitis. May be absorbed through the skin.
Ingestion:
Cannot be made non-poisonous. Causes gastrointestinal irritation with nausea, vomiting and diarrhea. May cause kidney damage. May cause liver damage. May cause central nervous system depression, characterized by excitement, followed by headache, dizziness, drowsiness, and nausea. Advanced stages may cause collapse, unconsciousness, coma and possible death due to respiratory failure.
Inhalation:
Inhalation of high concentrations may cause central nervous system effects characterized by nausea, headache, dizziness, unconsciousness and coma. May cause respiratory tract irritation. Prolonged exposure may result in dizziness and general weakness.
Chronic:
Prolonged or repeated eye contact may cause conjunctivitis.
Prolonged or repeated exposure may cause adverse reproductive effects. May cause liver and kidney damage.

Section 4 - FIRST AID MEASURES
Eyes: Immediately flush eyes with plenty of water for at least 15 minutes, occasionally lifting the upper and lower eyelids. Get medical aid.
Skin:
Flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes. Get medical aid if irritation develops or persists. Remove contaminated clothing and shoes.
Ingestion:
If victim is conscious and alert, give 2-4 cupfuls of milk or water.
Get medical aid immediately. Do NOT induce vomiting. If conscious and alert, rinse mouth and drink 2-4 cupfuls of milk or water.
Inhalation:
Get medical aid immediately. Remove from exposure and move to fresh air immediately. If not breathing, give artificial respiration. If breathing is difficult, give oxygen.
Notes to Physician:
Activated charcoal does not reduce ethanol absorption.

Section 5 - FIRE FIGHTING MEASURES
General Information:
As in any fire, wear a self-contained breathing apparatus in pressure-demand, MSHA/NIOSH (approved or equivalent), and full protective gear. Vapors can travel to a source of ignition and flash back. Use water spray to keep fire-exposed containers cool. Water may be ineffective. Material is lighter than water and a fire may be spread by the use of water. Flammable liquid and vapor. Vapors may be heavier than air. They can spread along the ground and collect in low or confined areas. May polymerize explosively when involved in a fire. Containers may explode when heated.
Extinguishing Media:
For small fires, use dry chemical, carbon dioxide, water spray or alcohol-resistant foam. Water may be ineffective. For large fires, use water spray, fog or alcohol-resistant foam. Do NOT use straight streams of water. Cool containers with flooding quantities of water until well after fire is out.

Section 6 - ACCIDENTAL RELEASE MEASURES
General Information: Use proper personal protective equipment as indicated in Section 8.
Spills/Leaks:
Absorb spill with inert material (e.g. vermiculite, sand or earth), then place in suitable container. Avoid runoff into storm sewers and ditches which lead to waterways. Clean up spills immediately, observing precautions in the Protective Equipment section. Remove all sources of ignition. Provide ventilation.

Section 7 - HANDLING and STORAGE
Handling:
Wash hands before eating. Remove contaminated clothing and wash before reuse. Use with adequate ventilation. Avoid contact with eyes, skin, and clothing. Empty containers retain product residue, (liquid and/or vapor), and can be dangerous. Keep container tightly closed. Keep away from heat, sparks and flame. Avoid ingestion and inhalation. Do not pressurize, cut, weld, braze, solder, drill, grind, or expose empty containers to heat, sparks or open flames.
Storage:
Keep away from heat, sparks, and flame. Keep away from sources of ignition. Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.
Flammables-area.

Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
Engineering Controls:
Facilities storing or utilizing this material should be equipped with an eyewash facility and a safety shower. Use process enclosure, local exhaust ventilation, or other engineering controls to control airborne levels.
Exposure Limits CAS# 925-93-9: Personal Protective Equipment Eyes: Wear appropriate protective eyeglasses or chemical safety goggles as described by OSHA's eye and face protection regulations in 29 CFR 1910.133 or European Standard EN166.
Skin:
Wear appropriate protective gloves to prevent skin exposure.
Clothing:
Wear appropriate protective clothing to minimize contact with skin.
Respirators:
A respiratory protection program that meets OSHA's 29 CFR 1910.134 and ANSI Z88.2 requirements or European Standard EN 149 must be followed whenever workplace conditions warrant respirator use. Wear a NIOSH/MSHA or European Standard EN 149 approved full-facepiece airline respirator in the positive pressure mode with emergency escape provisions.

Section 9 - PHYSICAL AND CHEMICAL PROPERTIES

Physical State: Liquid
Color: clear, colorless
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: 78 deg C @ 760.00mm Hg
Freezing/Melting Point: Not available.
Autoignition Temperature: 363 deg C ( 685.40 deg F)
Flash Point: 12 deg C ( 53.60 deg F)
Explosion Limits, lower: 3.3
Explosion Limits, upper: 19
Decomposition Temperature:
Solubility in water: miscible
Specific Gravity/Density: .8010g/cm3
Molecular Formula: C2H5DO
Molecular Weight: 47.07

Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Stable under normal temperatures and pressures.
Conditions to Avoid:
High temperatures, ignition sources, strong oxidants.
Incompatibilities with Other Materials:
Oxidizing agents, peroxides, acids, acid chlorides, acid anhydrides, alkali metals, ammonia and moisture.
Hazardous Decomposition Products:
Carbon monoxide, irritating and toxic fumes and gases, carbon dioxide.
Hazardous Polymerization: Has not been reported.

Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 925-93-9 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
ETOH-D - Not listed by ACGIH, IARC, or NTP.

Section 12 - ECOLOGICAL INFORMATION
Other For more information, see "HANDBOOK OF ENVIRONMENTAL FATE AND EXPOSURE DATA."

Section 13 - DISPOSAL CONSIDERATIONS
Dispose of in a manner consistent with federal, state, and local regulations.

Section 14 - TRANSPORT INFORMATION

IATA
No information available.
IMO
No information available.
RID/ADR
No information available.

Section 15 - REGULATORY INFORMATION

European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: F
Risk Phrases:
R 11 Highly flammable.
Safety Phrases:
S 7 Keep container tightly closed.
S 16 Keep away from sources of ignition - No
smoking.
WGK (Water Danger/Protection)
CAS# 925-93-9: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 925-93-9 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 925-93-9 is not listed on the TSCA inventory.
It is for research and development use only.


SECTION 16 - ADDITIONAL INFORMATION
N/A

上下游信息

  • 上游原料
    中文名称 英文名称 CAS号 化学式 分子量

反应信息

  • 作为反应物:
    描述:
    乙醇-D1重水 作用下, 以 为溶剂, 生成 乙醇
    参考文献:
    名称:
    A new method for obtaining isotopic fractionation data at multiple sites in rapidly exchanging systems
    摘要:
    DOI:
    10.1021/ja00295a017
  • 作为产物:
    描述:
    乙硫醚硫酸重水 作用下, 生成 乙醇-D1
    参考文献:
    名称:
    The “Thermal” Rearrangement of Hydrazo Compounds. I. 2,2'-Hydrazonaphthalene1
    摘要:
    DOI:
    10.1021/ja01599a070
  • 作为试剂:
    描述:
    4-硝基苯乙烯乙醇-D1甲基二甲氧基硅烷1,2-bis[bis[3,5-di(t-butyl)phenyl]phosphino]benzene 、 copper diacetate 作用下, 以 四氢呋喃 为溶剂, 反应 19.0h, 以47%的产率得到1-(ethyl-1-d)-4-nitrobenzene
    参考文献:
    名称:
    铜催化转移加氢氘化芳基烯烃与分子旋转共振光谱定量同位素纯度分析
    摘要:
    描述了一种铜催化的烯烃转移加氢氘化反应,该反应选择性地将一个氢和一个氘原子结合到芳基烯烃上。转移加氢氘化协议对各种内部和末端烯烃具有选择性,并且还在含烯烃的复杂天然产物类似物上得到了证明。除了使用1 H、2 H 和13C NMR 分析测量反应选择性,六转移氢化氘化产物通过分子旋转共振 (MRR) 光谱分析。通过与高通量样品分析兼容的测量方法,进一步探索了 MRR 光谱在氘化学中同位素杂质分析中的应用。在第一步中,使用宽带啁啾脉冲傅立叶变换微波光谱仪分析反应化学中所有同位素变体的 MRR 光谱特征。有了签名,就可以创建测量脚本,使用商用腔增强 MRR 光谱仪对样品成分进行定量分析。使用该仪器的样品消耗量低于 10 毫克,分析时间约为 10 分钟 - 与宽带 MRR 光谱相比,两者都代表了数量级的减少。迄今为止,这些测量代表了转移加氢氘化反应中选择性的最精确的光谱测定,并确认在这种温和的协议下可以实现
    DOI:
    10.1021/jacs.1c00884
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文献信息

  • Multihydrido-complexes of osmium and related complexes
    作者:P. G. Douglas、B. L. Shaw
    DOI:10.1039/j19700000334
    日期:——
    A new route to tetrachloro-complexes of the type trans-[OsCl4L2] from mer-[OsCl3L3](L = tertiary phosphine or tertiary arsine) is described, which involves treatment with chlorine in the presence of light. The tetrachloro-osmium(III) complex trans-[OsCl4(PMe2Ph)2] reacts with tertiary phosphines, tertiary arsines, alkyl phosphites, or alkyl phosphonites (L′) to give [OsCl3(PMe2Ph)2L′]. Reduction of
    到所述类型的四络合物的新路由反式- [OSCL 4大号2 ]从聚体- [OSCL 3大号3 ](L =叔膦或叔胂)中描述,其涉及用在光的存在下处理。四-(III)配合物反式-[OSCl 4(PMe 2 Ph)2 ]与叔膦,叔a,烷基亚磷酸酯或烷基亚膦酸酯(L')反应,得到[OSCl 3(PMe 2 Ph)2 L ”]。的还原聚体[OSCL - 3大号3或[OSCl 3(PMe 2 Ph) 2 L']或硼氢化钠氢化铝锂得到[OSH 4 L 3 ]或[OSH 4(PMe 2 Ph) 2 L']型四氢-配合物。反式-[OSCl 4(PMe 2 Ph) 2 ]的类似还原得到[OSH 6(PMe 2 Ph) 2 ]和[OSCl 4(PMe 2 Ph) 2 ] -的混合物。[OSH 4 L 3类型的四氢化物]与氯化氢反应生成fac- [OSCl 3 L 3 ]。四氢化物还与EtOD在苯中缓慢反
  • Iron-Catalyzed Reductive Ethylation of Imines with Ethanol
    作者:Marie Vayer、Sara P. Morcillo、Jennifer Dupont、Vincent Gandon、Christophe Bour
    DOI:10.1002/anie.201800328
    日期:2018.3.12
    complex as precatalyst. This approach opens new perspectives in this area as it enables the synthesis of unsymmetric tertiary amines from readily available substrates and ethanol as a C2 building block. A variety of imines bearing electron‐rich aryl or alkyl groups at the nitrogen atom could be efficiently reductively alkylated without the need for molecular hydrogen. The mechanism of this reaction, which
    借用氢的策略已应用于以空气稳定的络合物为预催化剂的亚胺的乙基化反应。这种方法为该领域开辟了新的前景,因为它能够从容易获得的底物中合成不对称的叔胺,并以乙醇作为C 2的结构单元。可以在氮原子上带有多个富电子芳基或烷基的亚胺被高效还原烷基化,而无需分子氢。通过DFT计算和实验研究了该反应的机理,该机理显示出乙醇对其他醇的完全选择性。
  • Rhodium-Catalyzed Intermolecular Carbonylative [2 + 2 + 1] Cycloaddition of Alkynes Using Alcohol as the Carbon Monoxide Source for the Formation of Cyclopentenones
    作者:Ju Hyun Kim、Taemoon Song、Young Keun Chung
    DOI:10.1021/acs.orglett.7b00458
    日期:2017.3.3
    regioselective rhodium-catalyzed intermolecular carbonylative [2 + 2 + 1] cycloaddition of alkynes using alcohol as a CO surrogate to access 4-methylene-2-cyclopenten-1-ones has been developed. In this transformation, the alcohol performs multiple roles, including generating the Rh–H intermediate, functioning as the CO source, and assisting in the isomerization of the alkyne. Alkynes can act as both the olefin
    已开发出一种高度区域选择性的催化的炔烃分子间羰基化[2 + 2 + 1]环加成反应,使用醇作为一氧化碳替代物,以生成4-亚甲基-2-环戊烯-1-酮。在这种转化中,醇具有多种作用,包括生成Rh–H中间体,充当CO源以及协助炔烃的异构化。炔烃可以同时充当环戊烯酮核心中的烯烃和炔烃伙伴。
  • 用于抗病毒治疗的被取代的N4-羟基胞苷衍 生物及其前药
    申请人:常州安蒂卫生物科技有限公司
    公开号:CN111548384B
    公开(公告)日:2021-04-27
    本发明涉及具有式I结构的被取代的N4‑羟基胞苷生物、前药及其药物组合物,以及使用该组合物用于治疗病毒感染的方法,所述式I结构的被取代的N4‑羟基胞苷生物结构为:本发明所述药物组合物用于制备治疗副粘液病毒科、正粘液病毒科、冠状病毒科和丝状病毒科病毒,特别是制备治疗新型冠状病毒(COVID‑19或SARS‑Cov‑2)和流感病毒感染的药物,所述药物组合物具有代谢稳定性高、口服吸收性高、生物利用度高、清除率高、肺分布高、广谱低毒、心脏毒性低等优点。
  • Thermoneutral isotope-exchange reactions of cations in the gas phase
    作者:P. Ausloos、S. G. Lias
    DOI:10.1021/ja00403a005
    日期:1981.7
    for reactions of the type AD/sub 2//sup +/ + MH ..-->.. MD + ADH/sup +/, where AD/sub 2//sup +/ is CD/sub 3/CND/sup +/, CD/sub 3/CDOD/sup +/, (CD/sub 3/COCD/sub 3/)D/sup +/, or (C/sub 2/D/sub 5/)/sub 2/OD/sup +/ and the MH molecules are alcohols, acids, mercaptans, H/sub 2/S, AsH/sub 3/, PH/sub 3/, or aromatic molecules. Rate constants are also presented for the reactions Ar/sub H/D/sup +/ + D/sub
    已经测量了 AD/sub 2//sup +/ + MH ..-->.. MD + ADH/sup +/ 类型的反应的速率常数,其中 AD/sub 2//sup +/ 是 CD/sub 3/CND/sup +/, CD/sub 3/CDOD/sup +/, (CD/sub 3/COCD/sub 3/)D/sup +/, 或 (C/sub 2/D/sub 5/) /sub 2/OD/sup +/ 和 MH 分子是醇、酸、醇、H/sub 2/S、AsH/sub 3/、PH/sub 3/ 或芳香族分子。还提供了反应的速率常数 Ar/sub H/D/sup +/ + D/sub 2/O ..-->.. Ar/sub d/D/sup +/ + HDO,其中 Ar/sub H /D/sup +/ 是一个代芳香族分子,Ar/sub D/D/sup +/ 是同一种物质,在环上加入了一个 D 原子。除了两
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