3-氨基甲基-3,5,5-三甲基环己烷-1-醇 | 15647-11-7

• 分子结构分类: 有机化合物 - 有机氧化合物
• 中文名称: 3-氨基甲基-3,5,5-三甲基环己烷-1-醇
• 英文名称: 3-aminomethyl-3,5,5-trimethylcyclohexanol
• 英文别名: cis/trans-1,3,3-trimethyl-5-hydroxycyclohexylmethylamine；1,3,3-trimethyl-5-hydroxycyclohexylmethylamine；3-(aminomethyl)-3,5,5-trimethylcyclohexanol；3-aminomethyl-3,5,5-trimethyl-cyclohexanol；isophorone amino alcohol；IPAA；Cyclohexanol, 3-(aminomethyl)-3,5,5-trimethyl-；3-(aminomethyl)-3,5,5-trimethylcyclohexan-1-ol
• CAS: 15647-11-7
• 化学式: C₁₀H₂₁NO
• 分子量: 171.283
• InChiKey: YFEAYNIMJBHJCM-UHFFFAOYSA-N

物化性质

• 熔点：
  45.5°C
• 沸点：
  301.29°C (rough estimate)
• 密度：
  0.9690
• LogP：
  0.96 at 20℃

计算性质

• 辛醇/水分配系数(LogP)：
  1.4
• 重原子数：
  12
• 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：
  46.2
• 氢给体数：
  2
• 氢受体数：
  2

安全信息

• 海关编码：
  2922199090

SDS

Name:	3-Aminomethyl-3 5 5-Trimethylcyclohexanol 99% Mixture of Cis and Material Safety Data Sheet
Synonym:	None
CAS:	15647-11-7

Section 1 - Chemical Product MSDS Name:3-Aminomethyl-3 5 5-Trimethylcyclohexanol 99% Mixture of Cis and Material Safety Data Sheet
Synonym:None

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
15647-11-7	Cyclohexanol, 3-(aminomethyl)-3,5,5-tr	99	239-717-0

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. The toxicological properties of this material have not been fully investigated.
Skin:
May cause skin irritation. The toxicological properties of this material have not been fully investigated.
Ingestion:
May cause gastrointestinal irritation with nausea, vomiting and diarrhea. The toxicological properties of this substance have not been fully investigated.
Inhalation:
May cause respiratory tract irritation. The toxicological properties of this substance have not been fully investigated.
Chronic:
No information found.

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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 immediately.
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:
If victim is conscious and alert, give 2-4 cupfuls of milk or water.
Never give anything by mouth to an unconscious person. Get medical aid immediately.
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.
Notes to Physician:

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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.
Extinguishing Media:
Use agent most appropriate to extinguish fire. Use water spray, dry chemical, carbon dioxide, or appropriate foam.

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Section 6 - ACCIDENTAL RELEASE MEASURES
General Information: Use proper personal protective equipment as indicated in Section 8.
Spills/Leaks:
Clean up spills immediately, observing precautions in the Protective Equipment section. Sweep up or absorb material, then place into a suitable clean, dry, closed container for disposal. 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. Keep container tightly closed. Avoid ingestion and inhalation.
Storage:
Keep container closed when not in use. 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:
Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 15647-11-7: 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:
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: Solid
Color: white
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: 265 deg C @ 760.00mm Hg
Freezing/Melting Point: 43.00 - 48.00 deg C
Autoignition Temperature: Not available.
Flash Point: > 112 deg C (> 233.60 deg F)
Explosion Limits, lower: N/A
Explosion Limits, upper: N/A
Decomposition Temperature:
Solubility in water:
Specific Gravity/Density: .9690g/cm3
Molecular Formula: C10H21NO
Molecular Weight: 171.28

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Stable under normal temperatures and pressures.
Conditions to Avoid:
Incompatible materials, strong oxidants.
Incompatibilities with Other Materials:
Oxidizing agents.
Hazardous Decomposition Products:
Nitrogen oxides, carbon monoxide, irritating and toxic fumes and gases, carbon dioxide, nitrogen.
Hazardous Polymerization: Has not been reported

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 15647-11-7 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
Cyclohexanol, 3-(aminomethyl)-3,5,5-trimethyl- - 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.

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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.
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# 15647-11-7: No information available.
Canada
CAS# 15647-11-7 is listed on Canada's NDSL List.
CAS# 15647-11-7 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 15647-11-7 is listed on the TSCA inventory.

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SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  3-氨基甲基-3,5,5-三甲基环己烷-1-醇 在 水 、 fluorine 、 乙腈 作用下， 以 氯仿 为溶剂， 反应 0.17h， 以60%的产率得到3,3,5-Trimethyl-5-nitromethyl-cyclohexanol
  参考文献：
  名称：

  HOF·CH 3 CN，直接由F 2和水制成，作为生态友好型氧化剂

  摘要：

  直接由氟和乙腈水溶液制得的复合物HOF·CH 3 CN用于氧化仲醇和用于Baeyer Villiger氧化酮。通过使用18 O标记的试剂，发现酮的氧化过程是通过最初的二环氧乙烷机理进行的，Baeyer和Villiger于一个世纪前就提出了与过酸的反应，但后来又打折扣了。

  DOI：

  10.1016/s0040-4020(01)88036-4
• 作为产物：
  描述：

  异佛尔酮腈 在 氢气 作用下， 以 四氢呋喃 为溶剂， 100.0 ℃ 、5.0 MPa 条件下， 反应 5.0h， 以81.4%的产率得到3-氨基甲基-3,5,5-三甲基环己烷-1-醇
  参考文献：
  名称：

  PROCESS FOR PREPARING ISOPHORONE AMINO ALCOHOL (IPAA)

  摘要：

  本发明涉及一种改进的制备3-（氨甲基）-3,5,5-三甲基环己醇的过程，下称异佛罗酮氨基醇（IPAA）。具体而言，本发明涉及一种单阶段过程，通过在催化剂存在或不存在溶剂的情况下，通过氢气在催化剂上催化异佛罗酮腈（IPN）的氢化反应，制备3-氨甲基-3,5,5-三甲基环己醇，其中所述催化剂具有一定的特性。

  公开号：

  US20180230081A1

文献信息

• Improved method of an unusual conversion of aliphatic amines into alcohols
  作者：S.M.Abdur Rahman、Hiroaki Ohno、Tetsuaki Tanaka

  DOI：10.1016/s0040-4039(01)01680-x

  日期：2001.11

  An improved method for the synthesis of alcohols from amines was achieved using a degassed diethylene glycol and KOH. Utilizing this method, facile conversion of a cyano group, even a sterically hindered one, to a hydroxy-methyl group was also accomplished.

  使用脱气的二甘醇和KOH，实现了一种由胺合成醇的改进方法。利用该方法，还实现了氰基甚至空间受阻基团向羟基-甲基的容易转化。
• Scavenger assisted combinatorial process for preparing libraries of amides, carbamates and sulfonamides
  申请人：ELI LILLY AND COMPANY

  公开号：EP0825164A2

  公开（公告）日：1998-02-25

  This invention relates to a novel solution phase process for the preparation of amide, carbamate, and sulfonamide combinatorial libraries. These libraries have utility for drug discovery and are used to form wellplate components of novel assay kits.

  这项发明涉及一种用于制备酰胺、碳酸酯和磺酰胺组合库的新型溶液相过程。这些库在药物发现中具有实用价值，并用于形成新型检测套件的微孔板组件。
• [DE] VERFAHREN ZUR HERSTELLUNG VON QUARTÄREN AMMONIUM-VERBINDUNGEN<br/>[EN] METHOD FOR PRODUCING QUATERNARY AMMONIUM COMPOUNDS<br/>[FR] PROCÉDÉ DE PRODUCTION DE COMPOSÉS D'AMMONIUM QUATERNAIRES
  申请人：BASF AG

  公开号：WO2005115969A1

  公开（公告）日：2005-12-08

  Die vorliegende Erfindung betrifft ein Verfahren zur Herstellung von quartären Ammo­nium-Verbindungen, bei dem man Verbindungen, die ein sp3-hybridisiertes Stickstoff­atom enthalten, mit einem Dialkylsulfat oder Trialkylphosphat umsetzt und die so erhal­tene Ammonium-Verbindung einem Anionenaustausch unterzieht.

  本发明涉及一种制备季铵化合物的方法，其中将含有sp3杂化氮原子的化合物与二烷基硫酸或三烷基亚磷酸盐反应，然后将得到的铵盐进行离子交换。
• [EN] COMPOUNDS FOR THE TREATMENT AND PREVENTION OF INFLUENZA<br/>[FR] COMPOSÉS POUR LE TRAITEMENT ET LA PRÉVENTION DE LA GRIPPE
  申请人：HOFFMANN LA ROCHE

  公开号：WO2011094953A1

  公开（公告）日：2011-08-11

  A compound of formula (I) as well as pharmaceutically acceptable salt thereof, wherein R1 to R4 and Ar are as defined in description and in claims, can be used as a medicament.

  化合物的化学式（I）及其药学上可接受的盐，其中R1至R4和Ar如描述和索赔中定义的那样，可用作药物。
• COMPOUNDS FOR THE TREATMENT AND PREVENTION OF INFLUENZA
  申请人：Chen Li

  公开号：US20110195979A1

  公开（公告）日：2011-08-11

  A compound of formula (I) as well as pharmaceutically acceptable salt thereof, wherein R 1 to R 4 and Ar are as defined in description and in claims, can be used as a medicament.

  化合物的化学式（I）及其药用盐，其中R1至R4和Ar如描述和权利要求中所定义，可用作药物。

表征谱图