2,6-二甲基-2-庚醇 | 13254-34-7

• 物质功能分类: 香精与香料 - 合成香料 - 醇类香料
• 分子结构分类: 有机化合物 - 有机氧化合物
• 中文名称: 2,6-二甲基-2-庚醇
• 中文别名: 2,6-二甲基庚醇；2,6-二甲基庚基-2-醇
• 英文名称: 2,6-dimethylheptan-2-ol
• 英文别名: 2,6-dimethyl-heptane-2-ol；2-heptanol, 2,6-dimethyl-；2,6-Dimethyl-2-heptanol；dimetol；2,6-dimethyl-heptan-2-ol；Dimethylisohexylcarbinol
• CAS: 13254-34-7
• 化学式: C₉H₂₀O
• 分子量: 144.257
• InChiKey: HGDVHRITTGWMJK-UHFFFAOYSA-N

物化性质

• 熔点：
  -10 °C
• 沸点：
  180 °C
• 密度：
  0.81
• 闪点：
  63 °C
• LogP：
  3
• 保留指数：
  1023
• 稳定性/保质期：
  在常温常压下保持稳定，应避免与氧化物接触。

计算性质

• 辛醇/水分配系数(LogP)：
  2.7
• 重原子数：
  10
• 可旋转键数：
  4
• 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

安全信息

• TSCA：
  Yes
• 安全说明：
  S24/25
• 危险类别码：
  R41
• RTECS号：
  MJ3324950
• 海关编码：
  2906199090
• 危险性防范说明：
  P210,P305+P351+P338
• 危险性描述：
  H227,H315,H319

SDS

Name:	2 6-Dimethyl-2-heptanol 99% Material Safety Data Sheet
Synonym:	Dimetol
CAS:	13254-34-7

Section 1 - Chemical Product MSDS Name:2 6-Dimethyl-2-heptanol 99% Material Safety Data Sheet
Synonym:Dimetol

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
13254-34-7	2-Heptanol, 2,6-dimethyl-	99	236-244-1

Hazard Symbols: XI
Risk Phrases: 36/37/38

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Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Irritating to eyes, respiratory system and skin.
Potential Health Effects
Eye:
Causes eye irritation. May cause chemical conjunctivitis and corneal damage.
Skin:
Causes skin irritation. May cause cyanosis of the extremities.
Ingestion:
May cause gastrointestinal irritation with nausea, vomiting and diarrhea.
Inhalation:
Causes respiratory tract irritation. Aspiration may lead to pulmonary edema. Can produce delayed pulmonary edema. Inhalation at high concentrations may cause CNS depression and asphixiation.
Chronic:
Effects may be delayed.

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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:
Get medical aid. Flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes. Wash clothing before reuse.
Ingestion:
Never give anything by mouth to an unconscious person. Get medical aid. Do NOT induce vomiting. If conscious and alert, rinse mouth and drink 2-4 cupfuls of milk or water.
Inhalation:
Remove from exposure and move to fresh air immediately. If not breathing, give artificial respiration. If breathing is difficult, give oxygen. Get medical aid. Do NOT use mouth-to-mouth resuscitation.
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. During a fire, irritating and highly toxic gases may be generated by thermal decomposition or combustion. 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. Combustible liquid. Vapors may be heavier than air. They can spread along the ground and collect in low or confined areas.
Containers may explode when heated.
Extinguishing Media:
In case of fire, use water, dry chemical, chemical foam, or alcohol-resistant foam. Use water spray to cool fire-exposed containers. Water may be ineffective.

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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. 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. Use a spark-proof tool. 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 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.

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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# 13254-34-7: 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 prevent skin exposure.
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.

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Section 9 - PHYSICAL AND CHEMICAL PROPERTIES

Physical State: Liquid
Color: clear, colorless
Odor: alcohol-like
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: 180 deg C
Freezing/Melting Point: -10 deg C
Autoignition Temperature: Not available.
Flash Point: 63 deg C ( 145.40 deg F)
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water: slightly soluble
Specific Gravity/Density: .8120g/cm3
Molecular Formula: C9H20O
Molecular Weight: 144.26

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Stable at room temperature in closed containers under normal storage and handling conditions.
Conditions to Avoid:
Incompatible materials, ignition sources, excess heat, strong oxidants.
Incompatibilities with Other Materials:
Strong oxidizing agents.
Hazardous Decomposition Products:
Carbon monoxide, irritating and toxic fumes and gases, carbon dioxide.
Hazardous Polymerization: Has not been reported

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 13254-34-7: MJ3324950 LD50/LC50:
CAS# 13254-34-7: Draize test, rabbit, eye: 100 mg Severe; Draize test, rabbit, skin: 500 mg Severe; Oral, rat: LD50 = 6800 mg/kg; Skin, rabbit: LD50 = >5 gm/kg.
Carcinogenicity:
2-Heptanol, 2,6-dimethyl- - 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
Not regulated as a hazardous material.
IMO
Not regulated as a hazardous material.
RID/ADR
Not regulated as a hazardous material.

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Section 15 - REGULATORY INFORMATION

European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: XI
Risk Phrases:
R 36/37/38 Irritating to eyes, respiratory system
and skin.
Safety Phrases:
S 24/25 Avoid contact with skin and eyes.
S 28A After contact with skin, wash immediately with
plenty of water.
S 37 Wear suitable gloves.
S 45 In case of accident or if you feel unwell, seek
medical advice immediately (show the label where
possible).
WGK (Water Danger/Protection)
CAS# 13254-34-7: 1
Canada
CAS# 13254-34-7 is listed on Canada's DSL List.
CAS# 13254-34-7 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 13254-34-7 is listed on the TSCA inventory.

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SECTION 16 - ADDITIONAL INFORMATION
N/A

制备方法与用途

类别：易燃液体
毒性分级：低毒
急性毒性（口服）：大鼠 LD50 为 6800 毫克/公斤
刺激数据：皮肤（兔子，500 毫克）重度；眼睛（兔子，100 毫克）重度
可燃性危险特性：遇明火、高温或强氧化剂可燃；燃烧时会排放刺激烟雾
储运特性：包装完整且轻装轻卸；库房需通风良好，并远离明火、高温及氧化剂
灭火剂：泡沫、干粉、二氧化碳或砂土

反应信息

• 作为反应物：
  描述：

  2,6-二甲基-2-庚醇 在 tris(pentafluorophenyl)borane hydrate 、 二乙胺基三氟化硫 作用下， 以 硝基甲烷 、 二氯甲烷 为溶剂， 反应 1.0h， 生成 2,6-dimethylhept-2-yl phenyl sulfide
  参考文献：
  名称：

  催化脂肪族氟化物B（C 6 F 5）3 H 2 O促进的脱氟官能化

  摘要：

  描述了在良性反应条件下进行的AB（C 6 F 5）3 H 2 O催化的叔脂肪族氟化物的脱氟官能化。通过快速有效地形成一系列具有新安装的C（sp 3）N，S，C和O键的产品，可以举例说明该方法的综合用途。这项研究说明了其他惰性原料的广泛反应性，并提供了通往有价值的和合成上代表性不足的产品的途径，这些产品以前从未从此类氟化前体中获得。

  DOI：

  10.1016/j.jfluchem.2016.11.005
• 作为产物：
  描述：

  (4R)-2,4,8-trimethylnon-2-ene 生成 2,6-二甲基-2-庚醇
  参考文献：
  名称：

  VOGEL, F.;PAUST, J.

  摘要：

  DOI：

文献信息

• Dual nickel- and photoredox-catalyzed reductive cross-coupling of aryl vinyl halides and unactivated tertiary alkyl bromides
  作者：Weijie Yu、Long Chen、Jiasi Tao、Tao Wang、Junkai Fu

  DOI：10.1039/c9cc00768g

  日期：——

  A novel reductive cross-coupling of aryl vinyl halides and unactivated tertiary alkyl bromides has been realized via photoredox/nickel dual catalysis to produce vinyl arene derivatives bearing all-carbon quaternary centers with excellent E-selectivity. A stoichiometric metal reductant could be avoided by employing commercially available N,N,N′,N′-tetramethylethylenediamine (TMEDA) as the terminal reductant

  通过光氧化还原/镍双重催化已经实现了芳基乙烯基卤化物和未活化的叔烷基溴化物的新型还原性交叉偶联，以产生具有优异的E-选择性的带有全碳四元中心的乙烯基芳烃衍生物。可以通过使用市售的N，N，N '，N'-四甲基乙二胺（TMEDA）作为末端还原剂来避免化学计量的金属还原剂。
• 3-Desoxy-2-Methylene-Vitamin D Analogs and Their Uses
  申请人：WISCONSIN ALUMNI RESEARCH FOUNDATION

  公开号：US20130102567A1

  公开（公告）日：2013-04-25

  This invention discloses 3-desoxy-2-methylene-vitamin D analogs, and specifically (20S)-3-desoxy-1α,25-dihydroxy-2-methylene-vitamin D 3 and (20R)-3-desoxy-1α, 25-dihydroxy-2-methylene-vitamin D 3 as well as pharmaceutical uses therefor. These compounds exhibit relatively high binding activity and pronounced activity in arresting the proliferation of undifferentiated cells and inducing their differentiation to monocytes thus evidencing use as anti-cancer agents especially for the treatment or prevention of osteosarcoma, leukemia, colon cancer, breast cancer, skin cancer or prostate cancer. These compounds also exhibit relatively high calcemic activity evidencing use in the treatment of bone diseases.

  本发明公开了3-脱氧-2-亚甲基-维生素D类似物，尤其是(20S)-3-脱氧-1α,25-二羟基-2-亚甲基-维生素D3和(20R)-3-脱氧-1α,25-二羟基-2-亚甲基-维生素D3以及其医药用途。这些化合物具有相对较高的结合活性和显著抑制未分化细胞增殖并诱导其向单核细胞分化的活性，因此可用作抗癌剂，特别用于治疗或预防骨肉瘤、白血病、结肠癌、乳腺癌、皮肤癌或前列腺癌。这些化合物还具有相对较高的钙调活性，可用于治疗骨骼疾病。
• Synthese von geminal methylierten 4-Chlorbutylaminen
  作者：D. Currell、C. A. Grob、S. W. Tam

  DOI：10.1002/hlca.19670500202

  日期：——

  The syntheses of 4-chloro-1-dimethylamino-4-methyl-pentane (1) and 4-chloro-1-dimethylamino-2,2,4-trimethyl-pentane (2a) are described.

  描述了4-氯-1-二甲基氨基-4-甲基戊烷（1）和4-氯-1-二甲基氨基-2,2,4-三甲基戊烷（2a）的合成。
• Cosmetic compositions
  申请人：Symrise AG

  公开号：EP2745878A1

  公开（公告）日：2014-06-25

  Suggested is a cosmetic compositions comprising (a) a crosspolymer obtained from copolymerisation of at least two different polyols and at least one dicarboxylic acid and (b) at least one fragrance.

  建议的是一种化妆品组合物，包括 (a) 由至少两种不同的多元醇和至少一种二羧酸共聚得到的交联聚合物，以及 (b) 至少一种香料。
• Acylation of 2,2,6,6-tetramethylpiperidine and 2,2,5,5-tetramethylpyrrolidine
  作者：S. S. Berg、D. T. Cowling

  DOI：10.1039/j39710001653

  日期：——

  Treatment of 2,2,6,6-tetramethylpiperidine with carbonyl dichloride caused ring fission with loss of hydrogen chloride to give a mixture of 1,1,5-trimethylhex-4-enyl isocyanate and 1,1,5-trimethylhex-5-enyl isocyanate which on treatment with sodium carbonate gave N-(1,1,5-trimethylhex-4-enyl)-N′-(1,1,5-trimethylhex-5-enyl)urea. Ring fission also occurred on treatment with acetic anhydride or acetyl

  用二氯化碳处理2,2,6,6-四甲基哌啶引起环裂变，并损失氯化氢，得到1,1,5-三甲基己-4-烯基异氰酸酯和1,1,5-三甲基己-5-的混合物碳酸钠处理后的异氰酸烯基酯，可得到N-（1,1,5-三甲基己-4-烯基）-N' -（1,1,5-三甲基己-5-烯基）脲。在用乙酸酐或乙酰氯处理时，也会发生环裂变，生成N-（1,1,5-三甲基己-4-烯基）乙酰胺和N的混合物-（1,1,5-三甲基己-5-烯基）乙酰胺，尽管条件可以改变以得到1-乙酰基-2,2,6,6-四甲基哌啶。用二氯化羰基处理2,2,5,5-四甲基吡咯烷产生1-氯羰基衍生物，其通常与醇和胺反应。

表征谱图