5,5-二甲-2-(3'-甲酰基丙基)-1,3-二噁烷 | 127600-13-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二恶烷
• 中文名称: 5,5-二甲-2-(3'-甲酰基丙基)-1,3-二噁烷
• 中文别名: 5,5-二甲基-2-(3'-甲酰基丙基)-1,3-二烷
• 英文名称: 4-(5,5-dimethyl-1,3-dioxan-2-yl)butanal
• CAS: 127600-13-9
• 化学式: C₁₀H₁₈O₃
• mdl: MFCD02683076
• 分子量: 186.251
• InChiKey: KSKRSPYEXSAZRE-UHFFFAOYSA-N

物化性质

• 沸点：
  257.4±15.0 °C(Predicted)
• 密度：
  0.955±0.06 g/cm3(Predicted)
• 稳定性/保质期：
  如果按照规格正确使用和储存，则不会分解，目前没有已知的危险反应。请避免与氧化物接触。

计算性质

• 辛醇/水分配系数(LogP)：
  1.2
• 重原子数：
  13
• 可旋转键数：
  4
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.9
• 拓扑面积：
  35.5
• 氢给体数：
  0
• 氢受体数：
  3

安全信息

• 危险品标志：
  Xi
• 危险类别码：
  R36/37/38
• 海关编码：
  2932999099
• WGK Germany：
  3
• 安全说明：
  S37/39
• 储存条件：
  请将贮藏器保持密封，并存放在阴凉、干燥处。确保工作环境有良好的通风或排气设施。

SDS

Name:	5 5-Dimethyl-2-butanal-1 3-dioxane Material Safety Data Sheet
Synonym:
CAS:	127600-13-9

Section 1 - Chemical Product MSDS Name:5 5-Dimethyl-2-butanal-1 3-dioxane Material Safety Data Sheet
Synonym:

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
127600-13-9	5,5-Dimethyl-2-butanal-1,3-dioxane		unlisted

Hazard Symbols: None Listed.
Risk Phrases: None Listed.

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Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Not available.
Potential Health Effects
Eye:
May cause eye irritation.
Skin:
May cause skin irritation. May be harmful if absorbed through the skin.
Ingestion:
May cause irritation of the digestive tract. May be harmful if swallowed.
Inhalation:
May cause respiratory tract irritation. May be harmful if inhaled.
Chronic:
Not available.

---

Section 4 - FIRST AID MEASURES
Eyes: Flush eyes with plenty of water for at least 15 minutes, occasionally lifting the upper and lower eyelids. Get medical aid.
Skin:
Get medical aid. Flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes.
Ingestion:
Get medical aid. Wash mouth out with water.
Inhalation:
Remove from exposure and move to fresh air immediately.
Notes to Physician:
Treat symptomatically and supportively.

---

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.
Extinguishing Media:
Use water spray, dry chemical, carbon dioxide, or chemical foam.

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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.

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Section 7 - HANDLING and STORAGE
Handling:
Avoid breathing dust, vapor, mist, or gas. Avoid contact with skin and eyes.
Storage:
Store in a cool, dry place. Store in a tightly closed container.

---

Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
Engineering Controls:
Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 127600-13-9: Personal Protective Equipment Eyes: Not available.
Skin:
Wear appropriate protective gloves to prevent skin exposure.
Clothing:
Wear appropriate protective clothing to prevent skin exposure.
Respirators:
Follow the OSHA respirator regulations found in 29 CFR 1910.134 or European Standard EN 149. Use a NIOSH/MSHA or European Standard EN 149 approved respirator if exposure limits are exceeded or if irritation or other symptoms are experienced.

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Section 9 - PHYSICAL AND CHEMICAL PROPERTIES

Physical State: Oil
Color: beige
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: Not available.
Autoignition Temperature: Not available.
Flash Point: Not available.
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water:
Specific Gravity/Density:
Molecular Formula: C10H18O3
Molecular Weight: 186.25

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Not available.
Conditions to Avoid:
Incompatible materials.
Incompatibilities with Other Materials:
Strong oxidizing agents.
Hazardous Decomposition Products:
Carbon monoxide, carbon dioxide.
Hazardous Polymerization: Will not occur.

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 127600-13-9 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
5,5-Dimethyl-2-butanal-1,3-dioxane - Not listed by ACGIH, IARC, or NTP.

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Section 12 - ECOLOGICAL INFORMATION

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

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Section 14 - TRANSPORT INFORMATION

IATA
Not regulated as a hazardous material.
IMO
Not regulated as a hazardous material.
RID/ADR
Not regulated as a hazardous material.

---

Section 15 - REGULATORY INFORMATION

European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: Not available.
Risk Phrases:
Safety Phrases:
S 24/25 Avoid contact with skin and eyes.
WGK (Water Danger/Protection)
CAS# 127600-13-9: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 127600-13-9 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 127600-13-9 is not listed on the TSCA inventory.
It is for research and development use only.

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SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  5,5-二甲-2-(3'-甲酰基丙基)-1,3-二噁烷 在 N-氯代丁二酰亚胺 、 DL-脯氨酸 作用下， 以 二氯甲烷 为溶剂， 反应 17.0h， 生成
  参考文献：
  名称：

  2-取代的硫代吗啉和1,1-二氧化物硫代吗啉的一般对映选择性合成

  摘要：

  在我们的药物发现计划过程中，我们需要使用手性的2-取代的硫代吗啉及其氧化同类物，硫代吗啉1,1-二氧化物。在这里，我们公开了C2官能化的硫代吗啉和硫代吗啉1，1-二氧化物的对映选择性合成的高产通用方案。

  DOI：

  10.1016/j.tetlet.2019.151104
• 作为产物：
  描述：

  3,4-二氢-2H-吡喃 在 Collins oxidation agent 、 对甲苯磺酸 作用下， 以 二氯甲烷 、 甲苯 为溶剂， 反应 24.33h， 生成 5,5-二甲-2-(3'-甲酰基丙基)-1,3-二噁烷
  参考文献：
  名称：

  (+)-ryanodol的全合成。第二部分。(+)-anhydroryanodol 环 B 和 C 的模型研究。关键五环中间体的制备

  摘要：

  本文报告了几个模型研究，这些研究对于合理构想碳酸酯衍生物 8 的简单四步合成 (6 + (S)-74 → 81a–b → 83 87 → 89)（方案 11）是必要的。

  DOI：

  10.1139/v90-022

文献信息

• [EN] PROTEIN TYROSINE PHOSPHATASE INHIBITORS AND METHODS OF USE THEREOF<br/>[FR] INHIBITEURS DE PROTÉINE TYROSINE PHOSPHATASE ET LEURS PROCÉDÉS D'UTILISATION
  申请人：CALICO LIFE SCIENCES LLC

  公开号：WO2020186199A1

  公开（公告）日：2020-09-17

  Provided herein are compounds, compositions, and methods useful for inhibiting protein tyrosine phosphatase, e.g., protein tyrosine phosphatase non-receptor type 2 (PTPN2) and/or protein tyrosine phosphatase non-receptor type 1 (PTPN1), and for treating related diseases, disorders and conditions favorably responsive to PTPN 1 or PTPN2 inhibitor treatment, e.g., a cancer or a metabolic disease.

  本文提供了用于抑制蛋白酪氨酸磷酸酶的化合物、组合物和方法，例如蛋白酪氨酸磷酸酶非受体型2（PTPN2）和/或蛋白酪氨酸磷酸酶非受体型1（PTPN1），以及用于治疗对PTPN1或PTPN2抑制剂治疗有良好反应的相关疾病、紊乱和状况的方法，例如癌症或代谢性疾病。
• Stereoselective Synthesis of Z Fluoroalkenes through Copper-Catalyzed Hydrodefluorination of <i>gem</i> -Difluoroalkenes with Water
  作者：Jiefeng Hu、Xiaowei Han、Yu Yuan、Zhuangzhi Shi

  DOI：10.1002/anie.201708224

  日期：2017.10.16

  A copper catalytic system was established for the stereoselective hydrodefluorination of gem‐difluoroalkenes through C−F activation to synthesize various Z fluoroalkenes. H2O is used as the hydrogen source for the fluorine acceptor moiety. This mild catalytic system shows good‐functional group compatibility, accepting a range of carbonyls as precursors to the gem‐difluoroalkenes, including aliphatic

  建立了铜催化体系，用于通过C-F活化来合成各种Z 氟烯烃，以进行宝石二氟烯烃的立体选择性加氢脱氟。H 2 O用作氟受体部分的氢源。这种温和的催化体系显示出良好的官能团相容性，可以接受多种羰基化合物作为双二氟烯烃的前体，包括脂族，芳族和α，β-不饱和醛，甚至酮。它是复杂化合物后期修饰的有力合成方法。
• A multicomponent approach for the preparation of homoallylic alcohols
  作者：Jian-Siang Poh、Shing-Hing Lau、Iain G. Dykes、Duc N. Tran、Claudio Battilocchio、Steven V. Ley

  DOI：10.1039/c6sc02581a

  日期：——

  Here we report the in situ generation of transient allylic boronic species, by reacting TMSCHN2 and E-vinyl boronic acids, followed by their subsequent trapping with aldehydes as electrophiles to yield...

  在这里，我们报告了通过使TMSCHN2和E-乙烯基硼酸反应，然后将其随后与醛作为亲电试剂进行捕获，从而产生瞬时烯丙基硼酸物种的原位生成方法...
• Concise Synthesis of Potassium Acyltrifluoroborates from Aldehydes through Copper(I)‐Catalyzed Borylation/Oxidation
  作者：Jumpei Taguchi、Takumi Takeuchi、Rina Takahashi、Fabio Masero、Hajime Ito

  DOI：10.1002/anie.201901748

  日期：2019.5.27

  subsequent oxidation. This synthetic route is characterized by the wide range of aldehydes accessible, favorable step economy, mild reaction conditions, and tolerance of various functional groups, and it enables the facile generation of a range of KATs, for example, bearing halide, sulfide, acetal, or ester moieties. Moreover, this method was applied to the three‐step synthesis of various α‐amino acid analogues

  酰基三氟硼酸钾（KAT）是通过铜（I）催化的醛化硼化和随后的氧化反应制得的。这种合成路线的特点是可利用的醛类广泛，有利的步骤经济性，温和的反应条件以及对各种官能团的耐受性，并且能够轻松生成各种KAT，例如带有卤化物，硫化物，乙缩醛，或酯部分。此外，通过使用天然氨基酸作为起始原料，该方法应用于三步合成各种在C末端带有KAT部分的α-氨基酸类似物。
• Metal-free, hydroacylation of CC and NN bonds via aerobic C–H activation of aldehydes, and reaction of the products thereof
  作者：Vijay Chudasama、Ahmed R. Akhbar、Karim A. Bahou、Richard J. Fitzmaurice、Stephen Caddick

  DOI：10.1039/c3ob41632a

  日期：——

  In this report, a thorough evaluation of the use of aerobically initiated, metal-free hydroacylation of various CC and NN acceptor molecules with a wide range of aldehydes is presented. The aerobic-activation conditions that have been developed are in sharp contrast to previous conditions for hydroacylation, which tend to use transition metals, peroxides that require thermal or photochemical degradation, or N-heterocyclic carbenes. The mildness of the conditions enables a number of reactions involving sensitive reaction partners and, perhaps most significantly, allows for α-functionalised chiral aldehydes to undergo radical-based hydroacylation with complete retention of optical purity. We also demonstrate how the resulting hydroacylation products can be transformed into other useful intermediates, such as γ-keto-sulfonamides, sultams, sultones, cyclic N-sulfonyl imines and amides.

  在本报告中，我们详细评估了使用需氧起始、不含金属的氢酰化方法，将多种CC和NN受体分子与广泛范围的醛进行反应的情况。我们所开发的有氧活化条件与之前的氢酰化条件形成鲜明对比，后者倾向于使用过渡金属、需要热或光化学分解的过氧化物，或者N-杂环卡宾。这些温和的条件使得许多涉及敏感反应物的反应得以进行，或许最为重要的是，能够让α-功能化的手性醛在基于自由基的氢酰化反应中完全保持光学纯度。我们还展示了所得氢酰化产物如何转化成其他有用的中间体，例如γ-酮-磺酰胺、磺内酰胺、磺内酯、环状N-磺酰亚胺和酰胺。