5-羟基甲基-5-甲基-1,3-二氧己烷 | 1121-97-7

• 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-羟基甲基-5-甲基-1,3-二氧己烷
• 中文别名: 5-羟基甲基-5-甲基-1,3-二氧杂烷；5-羟甲基-5-甲基-1,3-二烷
• 英文名称: 5-(hydroxymethyl)-5-methyl-1,3-dioxane
• 英文别名: 5-methyl-1,3-dioxan-5-ylmethanol；5-methyl-5-hydroxymethyl-1,3-dioxane；5-methyl-1,3-dioxane-5-methanol；(5-methyl-[1,3]dioxan-5-yl)-methanol；5-hydroxymethyl-5-methyl-1,3-dioxane；5-Methyl-5-hydroxymethyl-1,3-dioxan；(5-methyl-1,3-dioxan-5-yl)methanol
• CAS: 1121-97-7
• 化学式: C₆H₁₂O₃
• mdl: MFCD00023825
• 分子量: 132.159
• InChiKey: XZDDZTGNCUMJHI-UHFFFAOYSA-N

物化性质

• 沸点：
  184.08°C (rough estimate)
• 密度：
  1.12
• 稳定性/保质期：
  <p>与强氧化剂反应。</p>

计算性质

• 辛醇/水分配系数(LogP)：
  -0.2
• 重原子数：
  9
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  1.0
• 拓扑面积：
  38.7
• 氢给体数：
  1
• 氢受体数：
  3

安全信息

• 安全说明：
  S24/25
• 海关编码：
  2932999099
• 储存条件：
  密封保存，应储存在阴凉、干燥的仓库中。

SDS

Name:	5-Hydroxymethyl-5-methyl-1 3-dioxane 97% Material Safety Data Sheet
Synonym:	m-Dioxane-5-methanol, 5-methyl-; 5-Methyl-1,3-dioxane-5-methanol
CAS:	1121-97-7

Section 1 - Chemical Product MSDS Name:5-Hydroxymethyl-5-methyl-1 3-dioxane 97% Material Safety Data Sheet
Synonym:m-Dioxane-5-methanol, 5-methyl-; 5-Methyl-1,3-dioxane-5-methanol

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
1121-97-7	5-Hydroxymethyl-5-methyl-1,3-dioxane	97	217-992-8

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

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Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
The toxicological properties of this material have not been fully investigated.
Potential Health Effects
Eye:
May cause eye irritation. No information regarding eye irritation and other potential effects was found.
Skin:
May cause skin irritation. No information regarding skin irritation and other potential effects was found. May be harmful if absorbed through the skin.
Ingestion:
May cause irritation of the digestive tract. The toxicological properties of this substance have not been fully investigated. May be harmful if swallowed.
Inhalation:
May cause respiratory tract irritation. The toxicological properties of this substance have not been fully investigated. May be harmful if inhaled.
Chronic:
No information found.

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Section 4 - FIRST AID MEASURES
Eyes: In case of contact, immediately flush eyes with plenty of water for at least 15 minutes. Get medical aid.
Skin:
In case of contact, flush skin with plenty of water. Remove contaminated clothing and shoes. Get medical aid if irritation develops and persists. Wash clothing before reuse.
Ingestion:
If swallowed, do not induce vomiting unless directed to do so by medical personnel. Never give anything by mouth to an unconscious person. Get medical aid.
Inhalation:
If inhaled, remove to fresh air. If not breathing, give artificial respiration. If breathing is difficult, give oxygen. Get medical aid.
Notes to Physician:
Treat symptomatically and supportively.

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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 foam, dry chemical, or carbon dioxide.

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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. Remove all sources of ignition.
Provide ventilation.

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Section 7 - HANDLING and STORAGE
Handling:
Wash thoroughly after handling. Remove contaminated clothing and wash before reuse. Use with adequate ventilation. Avoid breathing dust, vapor, mist, or gas. Avoid contact with skin and eyes.
Storage:
Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances. Storage under a nitrogen blanket has been recommended.

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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 adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 1121-97-7: Personal Protective Equipment Eyes: Wear chemical splash goggles.
Skin:
Wear appropriate protective gloves to prevent skin exposure.
Clothing:
Wear a chemical apron.
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: Viscous liquid
Color: clear, colorless
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: 1.1203 g/cm3
Molecular Formula: C6H12O3
Molecular Weight: 132.16

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
On long term storage, substances with similar functional groups form explosive peroxides.
Conditions to Avoid:
Excess heat.
Incompatibilities with Other Materials:
Strong oxidizing agents.
Hazardous Decomposition Products:
Carbon monoxide, carbon dioxide.
Hazardous Polymerization: Has not been reported

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 1121-97-7: JH1942500 LD50/LC50:
Not available.
Carcinogenicity:
5-Hydroxymethyl-5-methyl-1,3-dioxane - Not listed by ACGIH, IARC, or NTP.
Other:
See actual entry in RTECS for complete information.

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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
Shipping Name: Not regulated.
Hazard Class:
UN Number:
Packing Group:
IMO
Shipping Name: Not regulated.
Hazard Class:
UN Number:
Packing Group:
RID/ADR
Shipping Name: Not regulated.
Hazard Class:
UN Number:
Packing group:

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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# 1121-97-7: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 1121-97-7 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 1121-97-7 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-羟基甲基-5-甲基-1,3-二氧己烷 在 乙醇 作用下， 生成 2-(6-Bromo-hexyloxymethyl)-2-methyl-propane-1,3-diol
  参考文献：
  名称：

  具有不同亲水基团的新型液晶材料的热致和溶致行为：合成和介晶性质。

  摘要：

  已经合成了几种具有柔性亲水链（即羟基或乙二醇单元，或两者兼有）的新型棒状液晶（LC）材料，以寻找兼具热致和溶致行为的新型功能性液晶材料。这种材料对于诸如碳纳米管或各种纳米粒子的自组织等具有挑战性的问题具有很高的潜在兴趣。已经通过使用偏振光学显微镜、差示扫描量热法和 X 射线散射研究了热致介晶性质。这些非手性和手性材料中的四种分别表现出向列相和手性向列相。对于某些分子结构，也检测到近晶相。一种制备的化合物与二甘醇的接触样品清楚地显示了溶致行为；即观察到层状相。讨论了这些具有亲水链的新型 LC 的分子结构和介晶性质之间的关系。

  DOI：

  10.3762/bjoc.9.45
• 作为产物：
  描述：

  5-(2-methoxyethoxymethoxymethyl)-5-methyl-1,3-dioxane 在 2-chloro-1,3,2-dithioborolane 作用下， 以 二氯甲烷 为溶剂， 反应 0.75h， 以86%的产率得到5-羟基甲基-5-甲基-1,3-二氧己烷
  参考文献：
  名称：

  Opportunities for selective removal of methoxyethoxymethyl (mem) ethers

  摘要：

  DOI：

  10.1016/s0040-4039(00)88237-4

文献信息

• KYNURENINE PRODUCTION INHIBITOR
  申请人：Amishiro Nobuyoshi

  公开号：US20110237584A1

  公开（公告）日：2011-09-29

  Provided is a kynurenine production inhibitor comprising a nitrogen-containing heterocyclic compound represented by formula (I): (wherein R 50 and R 51 may be the same or different and each represent a hydrogen atom or the like, G 1 and G 2 may be the same or different and each represent a nitrogen atom or the like, X represents formula (III): (wherein m 1 and m 2 may be the same or different and each represent an integer of 0 or 1, Y represents an oxygen atom or the like, and R 6 and R 7 may be the same or different and each represent a hydrogen atom or the like), R 1 represents optionally substituted lower alkyl or the like, R 2 represents a hydrogen atom or the like, and R 3 represents optionally substituted lower alkyl or the like), and the like.

  提供的是一种色氨酸代谢抑制剂，包括由式(I)表示的含氮杂环化合物：（其中R50和R51可以相同也可以不同，每个代表氢原子或类似物，G1和G2可以相同也可以不同，每个代表氮原子或类似物，X表示式(III)：（其中m1和m2可以相同也可以不同，每个代表0或1的整数，Y表示氧原子或类似物，R6和R7可以相同也可以不同，每个代表氢原子或类似物），R1表示可选择地取代的低碳烷基或类似物，R2表示氢原子或类似物，R3表示可选择地取代的低碳烷基或类似物），等等。
• FLUORENE COMPOUND
  申请人：TAKAHASHI Daisuke

  公开号：US20100240867A1

  公开（公告）日：2010-09-23

  Particular compounds having a fluorene skeleton are superior in broad utility and stability, as a protecting reagent for liquid phase synthesis of amino acids and/or peptides.

  具有芴骨架的特定化合物在广泛的应用和稳定性方面优越，作为氨基酸和/或肽液相合成的保护试剂。
• [EN] PROCESS FOR MANUFACTURE OF AN ALLYL ETHER<br/>[FR] PROCÉDÉ DE PRODUCTION D'UN ÉTHER ALLYLIQUE
  申请人：PERSTORP SPECIALTY CHEM AB

  公开号：WO2004083153A1

  公开（公告）日：2004-09-30

  A process for production of an allyl and/or methallyl ether of a tri or polyhydric alcohol is disclosed. Said process comprises (i) subjecting at least one cyclic formal of a tri or polyhydric alcohol to allylation, (ii) subjecting obtained allyl and/or methallyl ether of said cyclic formal to reaction with at least one alcohol and optionally an intermediate and/or a final purification step. In further aspects the present invention refers to an allyl and/or methallyl ether yielded in said process.

  揭示了一种生产三元或多元醇的烯丙基和/或甲烯基醚的方法。该方法包括（i）将至少一种三元或多元醇的环式甲醛暴露于烯丙基化，（ii）将所得到的环式甲醛的烯丙基和/或甲烯基醚暴露于至少一种醇以及可选的中间体和/或最终纯化步骤的反应中。在进一步的方面，本发明涉及在该过程中产生的烯丙基和/或甲烯基醚。
• Dialkoxy-pyridinyl-benzimidazole derivatives, process for their
  申请人：Aktiebolaget Astra

  公开号：US05430042A1

  公开（公告）日：1995-07-04

  The novel compounds of the formula I ##STR1## and physiologically acceptable salts thereof, wherein R.sup.1 and R.sup.2, which are different is each H alkyl containing 1-4 carbon atoms or --C(O)--R.sup.5 ; wherein R.sup.5 is alkyl containing 1-4 carbon atoms or alkoxy containing 1-4 carbon atoms and one of R.sup.1, or R.sup.2 is always selected from the group --C(O)--R.sup.5 ; R.sup.3 and R.sup.4 are the same or different and selected from ##STR2## and --CH.sub.2 CH.sub.2 OCH.sub.3 or R.sup.3 and R.sup.4 together with the adjacent oxygen atoms atached to the pyridine ring and the carbon atoms in the pyridine ring form a ring, wherein the part constituted by R.sup.3 and R.sup.4 is --CH.sub.2 CH.sub.2 CH.sub.2 --, or --CH.sub.2 --CH.sub.2 -- or --CH.sub.2 --; as well as intermediates, pharmaceutical compositions containing such compounds as active ingredient and the use of the compounds in medicine.

  式子I的新化合物及其生理上可接受的盐，其中R.sup.1和R.sup.2不同，分别为含有1-4个碳原子的H烷基或--C（O）--R.sup.5;其中R.sup.5是含有1-4个碳原子的烷基或含有1-4个碳原子的烷氧基，而R.sup.1或R.sup.2中的一个始终选择自--C（O）--R.sup.5的组；R.sup.3和R.sup.4相同或不同，选择自##STR2##和--CH.sub.2 CH.sub.2 OCH.sub.3或者R.sup.3和R.sup.4与连接在吡啶环上的相邻氧原子和吡啶环中的碳原子一起形成一个环，其中由R.sup.3和R.sup.4构成的部分为--CH.sub.2 CH.sub.2 CH.sub.2--，或--CH.sub.2--CH.sub.2--或--CH.sub.2--；以及包含这种化合物作为活性成分的制药组合物和这些化合物在医学上的应用。
• Modulators of ATP-Binding Cassette transporters
  申请人：Makings R. Lewis

  公开号：US20050059687A1

  公开（公告）日：2005-03-17

  The present invention relates to modulators of ATP-Binding Cassette (“ABC”) transporters or fragments thereof, including Cystic Fibrosis Transmembrane Conductance Regulator (“CFTR”), compositions thereof, and methods therewith. The present invention also relates to methods of treating ABC transporter mediated diseases using such modulators.

  本发明涉及ATP结合盒（“ABC”）转运蛋白或其片段的调节剂，包括囊性纤维化跨膜传导调节因子（“CFTR”），以及这些调节剂的组合物和使用它们的方法。本发明还涉及使用这些调节剂治疗ABC转运蛋白介导的疾病的方法。