(2-N-丁氧基乙氧基)乙酸 | 82941-26-2

• 物质功能分类: 有机原料 - 羧酸类化合物及衍生物
• 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: (2-N-丁氧基乙氧基)乙酸
• 中文别名: (2-丁氧乙氧基)乙酸；(2-正丁氧乙氧基)乙酸
• 英文名称: (2-butoxyethoxy)acetic acid
• 英文别名: 2-(2-butoxyethoxy)acetic acid
• CAS: 82941-26-2
• 化学式: C₈H₁₆O₄
• 分子量: 176.213
• InChiKey: MCORDGVZLPBVJB-UHFFFAOYSA-N

物化性质

• 沸点：
  141 °C / 5mmHg
• 密度：
  1.05
• 溶解度：
  可溶于氯仿（少许）、甲醇（少许）

计算性质

• 辛醇/水分配系数(LogP)：
  0.8
• 重原子数：
  12
• 可旋转键数：
  8
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.88
• 拓扑面积：
  55.8
• 氢给体数：
  1
• 氢受体数：
  4

安全信息

• 海关编码：
  2918990090
• 储存条件：
  室温

SDS

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Section I.Chemical Product and Company Identification
Chemical Name (2-n-Butoxyethoxy)acetic acid
Portland OR
Synonym 3,6-Dioxa-n-decanoic acid
Chemical Formula CH3(CH2)3OCH2CH2OCH2COOH
CAS Number 82941-26-2

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Section II. Composition and Information on Ingredients
Chemical Name CAS Number Percent (%) TLV/PEL Toxicology Data
(2-n-Butoxyethoxy)acetic acid 82941-26-2 Min. 98.0 Not available. Not available.
(GC,T)

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Section III. Hazards Identification
Acute Health Effects No specific information is available in our data base regarding the toxic effects of this material for humans. However,
exposure to any chemical should be kept to a minimum. Skin and eye contact may result in irritation. May be harmful if
inhaled or ingested. Always follow safe industrial hygiene practices and wear proper protective equipment when handling
this compound. Follow safe industrial hygiene practices and always wear proper protective equipment when handling this
compound.
Chronic Health Effects CARCINOGENIC EFFECTS : Not available.
MUTAGENIC EFFECTS : Not available.
TERATOGENIC EFFECTS : Not available.
DEVELOPMENTAL TOXICITY: Not available.
Repeated or prolonged exposure to this compound is not known to aggravate existing medical conditions.

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Section IV. First Aid Measures
Eye Contact Check for and remove any contact lenses. In case of contact, immediately flush eyes with plenty of water for at least 15
minutes. Get medical attention.
Skin Contact In case of contact, immediately flush skin with plenty of water. Remove contaminated clothing and shoes. Wash clothing
before reuse. Thoroughly clean shoes before reuse. Get medical attention.
Inhalation If the victim is not breathing, perform mouth-to-mouth resuscitation. Loosen tight clothing such as a collar, tie, belt or
waistband. If breathing is difficult, oxygen can be administered. Seek medical attention if respiration problems do not
improve.
Ingestion INDUCE VOMITING by sticking finger in throat. Lower the head so that the vomit will not reenter the mouth and throat.
Loosen tight clothing such as a collar, tie, belt or waistband. If the victim is not breathing, perform mouth-to-mouth
resuscitation. Examine the lips and mouth to ascertain whether the tissues are damaged, a possible indication that the
toxic material was ingested; the absence of such signs, however, is not conclusive. SEEK IMMEDIATE MEDICAL
ATTENTION in case of ingestion of a radioactive material.

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Section V. Fire and Explosion Data
Not available.
May be combustible at high temperature. Auto-Ignition
Flammability
Flammable Limits
Flash Points Not available.
Not available.
Combustion Products These products are toxic carbon oxides (CO, CO 2).
Fire Hazards
Not available.
Explosion Hazards Risks of explosion of the product in presence of mechanical impact: Not available.
Risks of explosion of the product in presence of static discharge: Not available.
Fire Fighting Media
SMALL FIRE: Use DRY chemical powder.
and Instructions LARGE FIRE: Use water spray, fog or foam. DO NOT use water jet.
Consult with local fire authorities before attempting large scale fire-fighting operations.
Continued on Next Page
(2-n-Butoxyethoxy)acetic acid

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Section VI. Accidental Release Measures
Spill Cleanup Use a shovel to put the material into a convenient waste disposal container. Finish cleaning the spill by rinsing any
Instructions contaminated surfaces with copious amounts of water. Consult federal, state, and/or local authorities for assistance on
disposal.

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Section VII. Handling and Storage
Handling and Storage Keep away from heat. Mechanical exhaust required. When not in use, tightly seal the container and store in a dry, cool
place. Avoid excessive heat and light. Do not breathe dust.
Information
Always store away from incompatible compounds such as oxidizing agents.

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Section VIII. Exposure Controls/Personal Protection
Engineering Controls Use process enclosures, local exhaust ventilation, or other engineering controls to keep airborne levels below
recommended exposure limits. If user operations generate dust, fume or mist, use ventilation to keep exposure to
airborne contaminants below the exposure limit.
Personal Protection Splash goggles. Lab coat. Boots. Gloves. Suggested protective clothing might not be sufficient; consult a specialist
BEFORE handling this product. Be sure to use a MSHA/NIOSH approved respirator or equivalent.
Exposure Limits Not available.

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Section IX. Physical and Chemical Properties
Solid. Solubility
Physical state @ 20°C Not available.
1.05 (water=1)
Specific Gravity
Molecular Weight 176.21 Partition Coefficient Not available.
Boiling Point
Not available. Vapor Pressure Not applicable.
Melting Point Not available. Vapor Density Not available.
Refractive Index Not available. Volatility Not available.
Critical Temperature Not available. Odor Not available.
Viscosity Not available. Taste Not available.

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Section X. Stability and Reactivity Data
Stability

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This material is stable if stored under proper conditions. (See Section VII for instructions)
Conditions of Instability Avoid excessive heat and light.
Incompatibilities
Reactive with oxidizing agents.

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Section XI. Toxicological Information
RTECS Number Not available.
Eye Contact. Ingestion. inhalation.
Routes of Exposure
Toxicity Data Not available.
Chronic Toxic Effects CARCINOGENIC EFFECTS : Not available.
MUTAGENIC EFFECTS : Not available.
TERATOGENIC EFFECTS : Not available.
DEVELOPMENTAL TOXICITY: Not available.
Repeated or prolonged exposure to this compound is not known to aggravate existing medical conditions.
Acute Toxic Effects No specific information is available in our data base regarding the toxic effects of this material for humans. However,
exposure to any chemical should be kept to a minimum. Skin and eye contact may result in irritation. May be harmful if
inhaled or ingested. Always follow safe industrial hygiene practices and wear proper protective equipment when handling
this compound. Follow safe industrial hygiene practices and always wear proper protective equipment when handling this
compound.
Continued on Next Page
(2-n-Butoxyethoxy)acetic acid

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Section XII. Ecological Information
Ecotoxicity Not available.
Environmental Fate Not available.

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Section XIII. Disposal Considerations
Recycle to process, if possible. Consult your local regional authorities. You may be able to dissove or mix material with a
Waste Disposal
combustible solvent and burn in a chemical incinerator equipped with an afterburner and scrubber system. Observe all
federal, state and locl regulations when disposing of the substance.

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Section XIV. Transport Information
DOT Classification Not a DOT controlled material (United States).
PIN Number Not applicable.
Proper Shipping Name
Not applicable.
Packing Group (PG) Not applicable.
DOT Pictograms

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Section XV. Other Regulatory Information and Pictograms
TSCA Chemical Inventory This product is NOT on the EPA Toxic Substances Control Act (TSCA) inventory. The following notices are required by 40
CFR 720.36 (C) for those products not on the inventory list:
(EPA)
(i) These products are supplied solely for use in research and development by or under the supervision of a technically
qualified individual as defined in 40 CFR 720.0 et sec.
(ii) The health risks of these products have not been fully determined. Any information that is or becomes available will be
supplied on an MSDS sheet.
WHMIS Classification not available
(Canada)
EINECS Number (EEC) Not available.
EEC Risk Statements not available

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SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  (2-N-丁氧基乙氧基)乙酸 在 氯化亚砜 作用下， 生成 [(2-butoxy-ethoxy)-acetyl]-carbamic acid-(2-butoxy-ethyl ester)
  参考文献：
  名称：

  N-substituted carbamic acid esters

  摘要：

  公开号：

  US02520586A1
• 作为产物：
  描述：

  二乙二醇丁醚 在 2,2,6,6-四甲基哌啶氧化物 、 水 、 sodium bromide 、 sodium hydroxide 、 sodium hypochlorite 作用下， 以 1,2-二氯乙烷 、 丙酮 为溶剂， 生成 (2-N-丁氧基乙氧基)乙酸
  参考文献：
  名称：

  自动机器学习辅助 TEMPO 催化伯醇氧化制备羧酸

  摘要：

  尽管醇氧化被认为是成熟的反应，但选择生产条件或预测未见醇的反应产率仍然是主要挑战。在此，公开了一种用于将伯醇催化氧化为相应羧酸的自动机器学习 (ML) 模型。使用高通量实验 (HTE) 生成了包含 3444 个数据的数据集，其中包含 282 种伯醇和 45 种条件。使用 HTE 数据和 105 个描述符，使用 AutoGluon（开源自动机器学习框架）和 KNIME（开源数据分析平台）执行多标签预测。对于 240 次反应的独立测试（20 种未见醇和 12 种条件的完整矩阵），AutoGluon 和用于产量预测的多标签预测 (AGMP) 表现出色。R 2为0.767，MAE为4.9%。该模型还表明，新生成的描述符（Y/N，反应反应性分类）是与产量预测最相关的描述符，为将 HTE 和 ML 集成到有机合成中提供了新的视角。

  DOI：

  10.1002/cjoc.202200555

文献信息

• Prodrugs of compounds that inhibit TRPV1 receptor
  申请人：Gomtsyan R. Arthur

  公开号：US20070099954A1

  公开（公告）日：2007-05-03

  Compounds of formula (I) wherein A, R 1 , R 2 , and R 3 are defined in the specification, and which are useful as therapeutic compounds particularly for treating disorders or conditions associated with inflammation, pain, bladder overactivity, urinary incontinence, and other disorders caused by or exacerbated by TRPV1.

  式（I）的化合物 其中A，R1，R2和R3在规范中定义，并且这些化合物可用作治疗化合物，特别用于治疗与炎症、疼痛、膀胱过度活动、尿失禁以及由TRPV1引起或加重的其他疾病或症状相关的紊乱。
• [EN] METHOD FOR THE MANUFACTURE OF COMPOUNDS CONTAINING AN a-OXY PHOSPHORUS GROUP<br/>[FR] PROCÉDÉ POUR LA FABRICATION DE COMPOSÉS CONTENANT UN GROUPE ?-OXY-PHOSPHORÉ
  申请人：STRAITMARK HOLDING AG

  公开号：WO2012098255A1

  公开（公告）日：2012-07-26

  A method for the manufacture of compounds containing an α-oxy phosphorus group is disclosed. A P-O component having at least one P-O-P moiety, whereby at least one phosphorus has the +3 oxidation state, is added in specific proportions to a compound containing an α-oxy carboxylic acid group, followed by conducting the reaction and adding water subsequently. The compounds containing an α-oxy phosphorus group formed can then be recovered.

  披露了一种含有α-氧磷基团的化合物的制造方法。将至少含有一个P-O-P基团的P-O组分，其中至少一个磷处于+3氧化态，按特定比例添加到含有α-氧羧酸基团的化合物中，然后进行反应并在随后加入水。随后可以回收形成的含有α-氧磷基团的化合物。
• [EN] PIPERAZINE- SUBSTITUTED BENZOTHIOPHENE DERIVATIVES AS ANTIPSYCHOTIC AGENTS<br/>[FR] DÉRIVÉS DE BENZOTHIOPHÈNE SUBSTITUÉ PAR PIPÉRAZINE EN TANT QU'AGENTS ANTIPSYCHOTIQUES
  申请人：OTSUKA PHARMA CO LTD

  公开号：WO2013035892A1

  公开（公告）日：2013-03-14

  Provided is a superior, novel heterocyclic compound with improved solubility in oil such as sesame oil and benzyl benzoate, which has a broader treatment spectrum, causes less side effects, and is superior in tolerability and safety, and use thereof. A heterocyclic compound represented by the formula (I) wherein each symbol is as defined in the specification, or a salt thereof.

  提供了一种优越的、新颖的杂环化合物，其在油中的溶解性得到改善，如芝麻油和苯基苯甲酸酯，具有更广泛的治疗范围，引起的副作用更少，在耐受性和安全性方面更为优越，以及其使用。表示为式(I)的杂环化合物，其中每个符号如规范中定义的，或其盐。
• Chromium(VI) oxide oxidation of non-ethoxylated and ethoxylated alcohols for determination by electrospray ionization mass spectrometry
  作者：Miriam Beneito-Cambra、Virginia Bernabé-Zafón、Ernesto F. Simó-Alfonso、Guillermo Ramis-Ramos

  DOI：10.1002/rcm.4624

  日期：2010.7.30

  ethoxylated alcohols was investigated. The analytes were oxidized with chromium(VI) oxide and the resulting carboxylic and ethoxy‐carboxylic acids were isolated by extraction with ethyl acetate; the extracts were alkalinized and infused into the ESI‐MS system working in the negative‐ion mode. The yields of the combined oxidation‐extraction were ca. 100% for non‐ethoxylated fatty alcohols dissolved in

  为了提高电喷雾电离质谱（ESI-MS）对非乙氧基化和乙氧基化醇的敏感性，研究了一种新的衍生化程序。用氧化铬（VI）氧化分析物，然后用乙酸乙酯萃取分离所得的羧酸和乙氧基羧酸；提取物被碱化并注入到以负离子模式工作的ESI-MS系统中。组合的氧化萃取的产量约为。对于溶解在丙酮中的非乙氧基化脂肪醇，其含量为100％，在含水量增加的样品中，它们的含量会适度降低（例如，使用50％的水可获得75％的收率）。具有两个以上环氧乙烷单元的乙氧基化醇的产率约为 60％。当该程序用于分析含有脂肪醇的身体护理产品和化妆品时（例如在静脉曲张乳膏中），检测限较低（LOD）为25 µg鲸蜡醇和7.5 µg硬脂醇（每克样品分别检测为棕榈酸和硬脂酸）。通过固相萃取预浓缩后，海水中还检测到高分子量醇。因此，所提出的方法对于用于具有复杂基质的工业样品和环境样品特别有价值，并且与用于分析痕量脂肪醇的其他方法竞争。版权所有©2010
• 医薬
  申请人：大塚製薬株式会社

  公开号：JP2018203793A

  公开（公告）日：2018-12-27

  To provide a novel medicine that has a wide therapeutic spectrum, reduced side effects, excellent tolerability and safety, and improved solubility in oil such as sesame oil and benzyl benzoate.SOLUTION: A medicine contains a heterocyclic compound represented by formula (I) [where each symbol is defined as in the specifications] or a salt thereof.SELECTED DRAWING: None

  提供一种具有广泛治疗范围、减少副作用、良好耐受性和安全性、以及在油中（如芝麻油和苯甲酸苄酯）溶解性改善的新型药物。解决方案：一种药物包含由式（I）表示的杂环化合物[其中每个符号的定义如规范中所述]或其盐。所选图纸：无