3-苯氧基戊烷-2,4-二酮 | 31614-00-3

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯酚醚
• 中文名称: 3-苯氧基戊烷-2,4-二酮
• 英文名称: 3-phenyoxypentane-2,4,-dione
• 英文别名: 3-Phenoxypentane-2,4-dione
• CAS: 31614-00-3
• 化学式: C₁₁H₁₂O₃
• mdl: MFCD00178745
• 分子量: 192.214
• InChiKey: FTWCTBCQAPKVPU-UHFFFAOYSA-N

物化性质

• 沸点：
  291.3±20.0 °C(Predicted)
• 密度：
  1.104±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.6
• 重原子数：
  14
• 可旋转键数：
  4
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.272
• 拓扑面积：
  43.4
• 氢给体数：
  0
• 氢受体数：
  3

安全信息

• 危险品标志：
  Xn
• 危险类别码：
  R20

SDS

Name:	3-Phenoxypentane-2 4-dione tech Material Safety Data Sheet
Synonym:
CAS:	31614-00-3

Section 1 - Chemical Product MSDS Name:3-Phenoxypentane-2 4-dione tech Material Safety Data Sheet
Synonym:

---

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
31614-00-3	3-Phenoxypentane-2,4-dione		unlisted

Hazard Symbols: XN
Risk Phrases: 20

---

Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Harmful by inhalation.
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:
Harmful if inhaled. May cause respiratory tract irritation.
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. If not breathing, give artificial respiration. If breathing is difficult, give oxygen. Get medical aid.
Notes to Physician:

---

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.

---

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. Vacuum or sweep up material and place into a suitable disposal container.

---

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# 31614-00-3: 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.

---

Section 9 - PHYSICAL AND CHEMICAL PROPERTIES

Physical State: Solid or liquid
Color: yellow
Odor: None reported.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: 60 deg C @0.1mmHg
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: C11H12O3
Molecular Weight: 192

---

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

---

Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 31614-00-3 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
3-Phenoxypentane-2,4-dione - Not listed by ACGIH, IARC, or NTP.

---

Section 12 - ECOLOGICAL INFORMATION

---

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

---

Section 14 - TRANSPORT INFORMATION

IATA
Shipping Name: TOXIC LIQUID, ORGANIC, N.O.S.*
Hazard Class: 6.1
UN Number: 2810
Packing Group: III
IMO
Shipping Name: TOXIC LIQUID, ORGANIC, N.O.S.
Hazard Class: 6.1
UN Number: 2810
Packing Group: III
RID/ADR
Shipping Name: TOXIC LIQUID, ORGANIC, N.O.S.
Hazard Class: 6.1
UN Number: 2810
Packing group: III

---

Section 15 - REGULATORY INFORMATION

European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: XN
Risk Phrases:
R 20 Harmful by inhalation.
Safety Phrases:
WGK (Water Danger/Protection)
CAS# 31614-00-3: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 31614-00-3 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 31614-00-3 is not listed on the TSCA inventory.
It is for research and development use only.

---

SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  3-苯氧基戊烷-2,4-二酮 在 四氯化钛 、 三乙胺 作用下， 以 二氯甲烷 、 苯 为溶剂， 反应 92.0h， 生成 ethyl 3-phenoxy-6-hydroxy-2,4-dimethylbenzoate
  参考文献：
  名称：

  基于1，3-双（甲硅烷基烯醇醚）的一锅[3 + 3]环化反应合成二芳基醚

  摘要：

  通过将1，3-双（甲硅烷基烯醇醚）与2-芳氧基-3-（甲硅烷氧基）烷-2-烯-1-酮进行[3 + 3]环化反应，可以制备功能性和空间受限的二芳基醚。

  DOI：

  10.1016/j.tet.2007.03.143
• 作为产物：
  描述：

  3-氯-2,4-戊二酮 、 苯酚 在 乙醇 、 sodium ethanolate 作用下， 以 乙醇 为溶剂， 反应 5.5h， 生成 3-苯氧基戊烷-2,4-二酮
  参考文献：
  名称：

  Youssef; Ibrahim; Attia, Hanaa A.E., Egyptian Journal of Chemistry, 2008, vol. 51, # 2, p. 163 - 175

  摘要：

  DOI：

文献信息

• Synthesis of Functionalized Diaryl Ethers by [3+3] Cyclization of 1,3-Bis(Silyl Enol Ethers) with 2-Aryloxy-3-(silyloxy)alk-2-en-1-ones
  作者：Peter Langer、Zafar Ahmed

  DOI：10.1055/s-2006-951546

  日期：——

  Functionalized and sterically encumbered diaryl ethers were prepared by [3+3] cyclization of 1,3-bis(silyl enol ethers) with 2-aryloxy-3-(silyloxy)alk-2-en-1-ones.

  通过 1,3-双（甲硅烷基烯醇醚）与 2-芳氧基-3-（甲硅烷氧基）烷-2-烯-1-酮的 [3+3] 环化制备功能化和空间阻碍的二芳基醚。
• Reaction of Some 1,2-Diaza-1,3-butadienes with Activated Methine Compounds. A Straightforward Entry to 1,4-Dihydropyridazine, Pyridazine, and 4,5(4<i>H</i>,5<i>H</i>)-Cyclopropylpyrazole Derivatives
  作者：Orazio A. Attanasi、Paolino Filippone、Chiara Fiorucci、Elisabetta Foresti、Fabio Mantellini

  DOI：10.1021/jo9816515

  日期：1998.12.1

  1-Aminocarbonyl-1,2-diaza-1,3-butadienes with beta-tri- or beta-dicarbonyl compounds containing at least two keto functions give 1,4-dihydropyridazines, while hydrazone 1,4-adducts are obtained in the case of compounds containing one or no keto function. 1,4-Dihydropyridazines are transformed into pyridazines. The same substrates with 3-phenoxypentane-2,4-dione afford pyridazines. Surprisingly, 1-alkoxycarbonyl-1,2-diaza-1,3-butadiene with methyl 2-acetylacetoacetate produce 1-alkoxycarbonyl-4,5(4H,5H)-(alkoxycarbonylcyclopropyl)pyrazoles deriving from 1-alkoxycarbonyl-1,2-dihydropyridazine intermediates by ring contraction. These pyrazole derivatives with acetic acid show ring expansion to 1-alkoxycarbonyl-1,4-dihydropyridazines that can be converted into 1,4-dihydropyridazines with sodium hydroxide. 1-Alkoxycarbonyl-4,5(4H, 5H)-(alkoxycarbonylcyclopropyl)pyrazoles or 1-alkoxycarbonyl-1,4-dihydropyridazines with trifluoroacetic acid provide 1-aminopyrroles via 1-alkoxycarbonyl-1,4-dihydropyridazine intermediates in the case of pyrazoles. The X-ray crystal structure of 1-tert-butoxycarbonyl-3,5-dimethyl-4-methoxycarbonyl-4,5(4H,5H)-(methoxycarbonylcyclopropyl)-1H-pyrazole was determined.
• Youssef; Ibrahim; Attia, Hanaa A.E., Egyptian Journal of Chemistry, 2008, vol. 51, # 2, p. 163 - 175
  作者：Youssef、Ibrahim、Attia, Hanaa A.E.、Hamouda

  DOI：——

  日期：——
• Synthesis of diaryl ethers based on one-pot [3+3] cyclizations of 1,3-bis(silyl enol ethers)
  作者：Muhammad Sher、Zafar Ahmed、Muhammad A. Rashid、Christine Fischer、Anke Spannenberg、Peter Langer

  DOI：10.1016/j.tet.2007.03.143

  日期：2007.6

  Functionalized and sterically encumbered diaryl ethers were prepared by [3+3] cyclization of 1,3-bis(silyl enol ethers) with 2-aryloxy-3-(silyloxy)alk-2-en-1-ones.

  通过将1，3-双（甲硅烷基烯醇醚）与2-芳氧基-3-（甲硅烷氧基）烷-2-烯-1-酮进行[3 + 3]环化反应，可以制备功能性和空间受限的二芳基醚。