异佛尔酮-[D5] | 1262769-87-8

• 分子结构分类: 有机化合物 - 有机氧化合物
• 中文名称: 异佛尔酮-[D5]
• 中文别名: [2,4,4,6,6-2H5]-异佛尔酮
• 英文名称: 2,4,4,6,6-Pentadeuterio-3,5,5-trimethylcyclohex-2-en-1-one
• 英文别名: 2,4,4,6,6-pentadeuterio-3,5,5-trimethylcyclohex-2-en-1-one
• CAS: 1262769-87-8
• 化学式: C₉H₁₄O
• 分子量: 143.17
• InChiKey: HJOVHMDZYOCNQW-FIFBNPHPSA-N

物化性质

• 熔点：
  -8°C (lit.)
• 密度：
  0.956 g/mL at 25 °C
• 闪点：
  96℃
• 沸点：
  213-214°C(lit.)

计算性质

• 辛醇/水分配系数(LogP)：
  1.6
• 重原子数：
  10
• 可旋转键数：
  0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.67
• 拓扑面积：
  17.1
• 氢给体数：
  0
• 氢受体数：
  1

安全信息

• WGK Germany：
  3

SDS

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Section 1. IDENTIFICATION OF THE SUBSTANCE/MIXTURE
Product identifiers
Product name : Isophorone-2,4,4,6,6-d5
CAS-No. : 1262769-87-8
Relevant identified uses of the substance or mixture and uses advised against
Identified uses : Laboratory chemicals, Manufacture of substances

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Section 2. HAZARDS IDENTIFICATION
Classification of the substance or mixture
Classification according to Regulation (EC) No 1272/2008 [EU-GHS/CLP]
Carcinogenicity (Category 2)
Acute toxicity, Dermal (Category 4)
Acute toxicity, Oral (Category 4)
Eye irritation (Category 2)
Specific target organ toxicity - single exposure (Category 3)
Classification according to EU Directives 67/548/EEC or 1999/45/EC
Limited evidence of a carcinogenic effect. Harmful in contact with skin and if swallowed. Irritating to eyes
and respiratory system.
Label elements
Labelling according Regulation (EC) No 1272/2008 [CLP]
Pictogram
Signal word Warning
Hazard statement(s)
H302 + H312 Harmful if swallowed or in contact with skin
H319 Causes serious eye irritation.
H335 May cause respiratory irritation.
H351 Suspected of causing cancer.
Precautionary statement(s)
P261 Avoid breathing vapours.
P280 Wear protective gloves/ protective clothing.
P305 + P351 + P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove
contact lenses, if present and easy to do. Continue rinsing.
Supplemental Hazard none
Statements
According to European Directive 67/548/EEC as amended.
Hazard symbol(s)
R-phrase(s)
R21/22 Harmful in contact with skin and if swallowed.
R36/37 Irritating to eyes and respiratory system.
R40 Limited evidence of a carcinogenic effect.
S-phrase(s)
S13 Keep away from food, drink and animal feedingstuffs.
S23 Do not breathe gas/fumes/vapour/spray.
S36/37/39 Wear suitable protective clothing, gloves and eye/face protection.
S46 If swallowed, seek medical advice immediately and show this container or
label.
Other hazards - none

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Section 3. COMPOSITION/INFORMATION ON INGREDIENTS
Substances
Synonyms : 3,5,5-Trimethyl-2-cyclohexen-1-one-2,4,4,6,6-d
Formula : C9H9D5O
Molecular Weight : 143,24 g/mol
Component Concentration
ISOPHORONE-2,4,4,6,6-D5
CAS-No. 1262769-87-8 -

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Section 4. FIRST AID MEASURES
Description of first aid measures
General advice
Consult a physician. Show this safety data sheet to the doctor in attendance.
If inhaled
If breathed in, move person into fresh air. If not breathing, give artificial respiration. Consult a physician.
In case of skin contact
Wash off with soap and plenty of water. Consult a physician.
In case of eye contact
Rinse thoroughly with plenty of water for at least 15 minutes and consult a physician.
If swallowed
Never give anything by mouth to an unconscious person. Rinse mouth with water. Consult a physician.
Most important symptoms and effects, both acute and delayed
burning sensation
Cough
wheezing
laryngitis
Shortness of breath
Headache
Nausea
Vomiting
Central nervous system depression
narcosis
Indication of any immediate medical attention and special treatment needed
no data available

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Section 5. FIREFIGHTING MEASURES
Extinguishing media
Suitable extinguishing media
Use water spray, alcohol-resistant foam, dry chemical or carbon dioxide.
Special hazards arising from the substance or mixture
Carbon oxides
Advice for firefighters
Wear self contained breathing apparatus for fire fighting if necessary.
Further information
no data available

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Section 6. ACCIDENTAL RELEASE MEASURES
Personal precautions, protective equipment and emergency procedures
Use personal protective equipment. Avoid breathing vapors, mist or gas. Ensure adequate ventilation.
Evacuate personnel to safe areas.
Environmental precautions
Prevent further leakage or spillage if safe to do so. Do not let product enter drains.
Methods and materials for containment and cleaning up
Soak up with inert absorbent material and dispose of as hazardous waste. Keep in suitable, closed
containers for disposal.
Reference to other sections
For disposal see section 13.

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Section 7. HANDLING AND STORAGE
Precautions for safe handling
Avoid contact with skin and eyes. Avoid inhalation of vapour or mist.
Conditions for safe storage, including any incompatibilities
Store in cool place. Keep container tightly closed in a dry and well-ventilated place. Containers which are
opened must be carefully resealed and kept upright to prevent leakage.
Store under inert gas. hygroscopic
Recommended storage temperature: -20 °C
Specific end uses
no data available

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Section 8. EXPOSURE CONTROLS/PERSONAL PROTECTION
Control parameters
Components with workplace control parameters
Exposure controls
Appropriate engineering controls
Handle in accordance with good industrial hygiene and safety practice. Wash hands before breaks and
at the end of workday.
Personal protective equipment
Eye/face protection
Face shield and safety glasses Use equipment for eye protection tested and approved under
appropriate government standards such as NIOSH (US) or EN 166(EU).
Skin protection
Handle with gloves. Gloves must be inspected prior to use. Use proper glove removal technique
(without touching glove's outer surface) to avoid skin contact with this product. Dispose of
contaminated gloves after use in accordance with applicable laws and good laboratory practices.
Wash and dry hands.
The selected protective gloves have to satisfy the specifications of EU Directive 89/686/EEC and
the standard EN 374 derived from it.
Body Protection
Complete suit protecting against chemicals, The type of protective equipment must be selected
according to the concentration and amount of the dangerous substance at the specific workplace.
Respiratory protection
Where risk assessment shows air-purifying respirators are appropriate use a full-face respirator
with multi-purpose combination (US) or type ABEK (EN 14387) respirator cartridges as a backup
to engineering controls. If the respirator is the sole means of protection, use a full-face supplied air
respirator. Use respirators and components tested and approved under appropriate government
standards such as NIOSH (US) or CEN (EU).

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Section 9. PHYSICAL AND CHEMICAL PROPERTIES
Information on basic physical and chemical properties
a) Appearance Form: liquid
b) Odour no data available
c) Odour Threshold no data available
d) pH no data available
e) Melting point/freezing Melting point/range: -8 °C - lit.
point
f) Initial boiling point and 213 - 214 °C - lit.
boiling range
g) Flash point no data available
h) Evaporation rate no data available
i) Flammability (solid, gas) no data available
j) Upper/lower no data available
flammability or
explosive limits
k) Vapour pressure no data available
l) Vapour density no data available
m) Relative density 0,956 g/cm3 at 25 °C
n) Water solubility no data available
o) Partition coefficient: n- no data available
octanol/water
p) Autoignition no data available
temperature
q) Decomposition no data available
temperature
r) Viscosity no data available
s) Explosive properties no data available
t) Oxidizing properties no data available
Other safety information
no data available

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Section 10. STABILITY AND REACTIVITY
Reactivity
no data available
Chemical stability
no data available
Possibility of hazardous reactions
no data available
Conditions to avoid
no data available
Incompatible materials
Strong oxidizing agents, Strong acids, Strong bases
Hazardous decomposition products
Other decomposition products - no data available

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Section 11. TOXICOLOGICAL INFORMATION
Information on toxicological effects
Acute toxicity
no data available
Inhalation: no data available
Dermal: no data available
Skin corrosion/irritation
no data available
Serious eye damage/eye irritation
no data available
Respiratory or skin sensitization
no data available
Germ cell mutagenicity
no data available
Carcinogenicity
This product is or contains a component that has been reported to be probably carcinogenic based on its
IARC, OSHA, ACGIH, NTP, or EPA classification.
Limited evidence of carcinogenicity in animal studies
IARC: No component of this product present at levels greater than or equal to 0.1% is identified as
probable, possible or confirmed human carcinogen by IARC.
Reproductive toxicity
no data available
Specific target organ toxicity - single exposure
no data available
Specific target organ toxicity - repeated exposure
no data available
Aspiration hazard
Potential health effects
Inhalation May be harmful if inhaled. Causes respiratory tract irritation.
Ingestion
Harmful if swallowed.
Skin Harmful if absorbed through skin. Causes skin irritation.
Eyes
Causes serious eye irritation.
Signs and Symptoms of Exposure
burning sensation
Cough
wheezing
laryngitis
Shortness of breath
Headache
Nausea
Vomiting
Central nervous system depression
narcosis
Additional Information
RTECS: Not available

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Section 12. ECOLOGICAL INFORMATION
Toxicity
no data available
Persistence and degradability
no data available
Bioaccumulative potential
no data available
Mobility in soil
no data available
Results of PBT and vPvB assessment
no data available
Other adverse effects
no data available

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Section 13. DISPOSAL CONSIDERATIONS
Waste treatment methods
Product
Offer surplus and non-recyclable solutions to a licensed disposal company.
Contaminated packaging
Dispose of as unused product.

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Section 14. TRANSPORT INFORMATION
UN number
ADR/RID: - IMDG: - IATA: -
UN proper shipping name
ADR/RID: Not dangerous goods
IMDG: Not dangerous goods
IATA: Not dangerous goods
Transport hazard class(es)
ADR/RID: - IMDG: - IATA: -
Packaging group
ADR/RID: - IMDG: - IATA: -
Environmental hazards
ADR/RID: no IMDG Marine pollutant: no IATA: no
Special precautions for user
no data available

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SECTION 15 - REGULATORY INFORMATION
N/A

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SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  对氯甲苯 、 异佛尔酮-[D5] 在 palladium diacetate 、 2-(2-(di-tert-butylphosphanyl)phenyl)-1-methyl-1H-indole 、 lithium tert-butoxide 作用下， 以 1,4-二氧六环 为溶剂， 反应 18.0h， 以58%的产率得到
  参考文献：
  名称：

  （杂）芳基卤化物对钯催化的α，β-不饱和酮的钯选择性定点α-和γ-芳基化的控制

  摘要：

  这项研究描述了第一个钯催化的α，β-不饱和酮与（杂）芳基卤化物的位置选择性α-和γ-芳基化反应。各种各样的杂（芳基）卤化物与α，β-不饱和酮偶联，并转化为芳基化产物，收率极好。通过简单地改变膦配体，即可通过使用低催化剂负载量，以良好至极好的收率获得良好的α-芳基化或γ-芳基化产物来改变反应的位点选择性，该方法证明了良好的官能团相容性。

  DOI：

  10.1002/anie.202010682

文献信息

• Ligand Control of Palladium‐Catalyzed Site‐Selective α‐ and γ‐Arylation of α,β‐Unsaturated Ketones with (Hetero)aryl Halides
  作者：On Ying Yuen、Chau Ming So

  DOI：10.1002/anie.202010682

  日期：2020.12.21

  describes the first palladium‐catalyzed, site‐selective α‐ and γ‐arylation of α,β‐unsaturated ketones with (hetero)aryl halides. A wide range of hetero(aryl)halides coupled with α,β‐unsaturated ketones, and transformation into the arylated products proceeded with excellent to good yields. The site selectivity of the reaction is switchable by simply changing the phosphine ligand to access either α‐arylated

  这项研究描述了第一个钯催化的α，β-不饱和酮与（杂）芳基卤化物的位置选择性α-和γ-芳基化反应。各种各样的杂（芳基）卤化物与α，β-不饱和酮偶联，并转化为芳基化产物，收率极好。通过简单地改变膦配体，即可通过使用低催化剂负载量，以良好至极好的收率获得良好的α-芳基化或γ-芳基化产物来改变反应的位点选择性，该方法证明了良好的官能团相容性。