4-(4-辛基苯基)-4-氧代丁酸 | 64779-10-8

• 分子结构分类: 有机化合物 - 有机氧化合物
• 中文名称: 4-(4-辛基苯基)-4-氧代丁酸
• 英文名称: 4-(4-octyl-phenyl)-4-oxo-butyric acid
• 英文别名: 4-(4-Octyl-phenyl)-4-oxo-buttersaeure；4-(4-Octylphenyl)-4-oxobutanoic acid
• CAS: 64779-10-8
• 化学式: C₁₈H₂₆O₃
• 分子量: 290.403
• InChiKey: OHBXTBNWHICXSV-UHFFFAOYSA-N

物化性质

• 熔点：
  91 °C
• 沸点：
  463.4±38.0 °C(Predicted)
• 密度：
  1.035±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  5.6
• 重原子数：
  21
• 可旋转键数：
  11
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.56
• 拓扑面积：
  54.4
• 氢给体数：
  1
• 氢受体数：
  3

安全信息

• 危险品标志：
  Xi
• 安全说明：
  S26,S37/39
• 危险类别码：
  R36/37/38

SDS

Name:	4-(4-Octylphenyl)-4-oxobutanoic acid 97% Material Safety Data Sheet
Synonym:	3-(4-Octylbenzoyl)propionic aci
CAS:	64779-10-8

Section 1 - Chemical Product MSDS Name:4-(4-Octylphenyl)-4-oxobutanoic acid 97% Material Safety Data Sheet
Synonym:3-(4-Octylbenzoyl)propionic aci

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
64779-10-8	4-(4-Octylphenyl)-4-oxobutanoic acid	97%	unlisted

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.
Skin:
Causes skin irritation. May be harmful if absorbed through the skin.
Ingestion:
May cause irritation of the digestive tract. May be harmful if swallowed.
Inhalation:
Causes respiratory tract irritation. May be harmful if inhaled.
Chronic:
Not available.

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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.
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:
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 water spray, dry chemical, carbon dioxide, or chemical foam.

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Section 6 - ACCIDENTAL RELEASE MEASURES
General Information: Use proper personal protective equipment as indicated in Section 8.
Spills/Leaks:
Vacuum or sweep up material and place into a suitable disposal container.

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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.

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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# 64779-10-8: 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.

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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: Not available.
Freezing/Melting Point: 91 - 93 deg C
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: C18H26O3
Molecular Weight: 290

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Not available.
Conditions to Avoid:
Incompatible materials.
Incompatibilities with Other Materials:
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# 64779-10-8 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
4-(4-Octylphenyl)-4-oxobutanoic acid - 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
No information available.
IMO
No information available.
RID/ADR
No information available.

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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 26 In case of contact with eyes, rinse immediately
with plenty of water and seek medical advice.
S 37/39 Wear suitable gloves and eye/face
protection.
WGK (Water Danger/Protection)
CAS# 64779-10-8: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 64779-10-8 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 64779-10-8 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：

  4-(4-辛基苯基)-4-氧代丁酸 在 2,2,6,6-tetramethyl-piperidine-N-oxyl 、 氢氧化钾 、 sodium hypochlorite 、 sodium tetrahydroborate 、 三氟化硼乙醚 、 碳酸氢钠 、 一水合肼 作用下， 以 乙二醇 、 甲苯 为溶剂， 反应 0.5h， 生成 4-(4-Octylphenyl)butanal
  参考文献：
  名称：

  Structural optimization of 4-(2-chlorophenyl)-9-methyl-6H-thieno[3,2-f]-[1,2,4]triazolo[4,3-a][1,4]diazepines as antagonists for platelet activating factor: pharmacological contribution of substituents at the 2- and 6-positions of a condensed ring system

  摘要：

  A series of 4-(2-chlorophenyl)-9-methyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepine derivatives bearing substituents at the 2- and 6-positions were synthesized, and evaluated in vitro for their inhibitory activity on rabbit platelet aggregation induced by platelet activating factor (PAF) and in vivo for their preventing effect on PAF-induced mortality in mice. The length of alkyl or arylalkyl side chain at the 2-position was responsible for enhancing the affinity for the PAF receptor. The simultaneous substitution at both the 2- and 6-positions resulted in a successful separation of the affinity for the PAF receptor from that for the benzodiazepine (BZ) receptor. Thus, (+/-)-4-(2-chlorophenyl)-2-[2-(4-isobutylphenyl)ethyl]-6,9-dimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepine (Y-24180) was confirmed to be a specific antagonist for the PAF receptor and is currently under clinical trials.

  DOI：

  10.1016/0223-5234(96)85877-6
• 作为产物：
  描述：

  丁二酸酐 、 1-苯基辛烷 在 三氯化铝 作用下， 以 1,2-二氯乙烷 为溶剂， 反应 4.0h， 生成 4-(4-辛基苯基)-4-氧代丁酸
  参考文献：
  名称：

  Structural optimization of 4-(2-chlorophenyl)-9-methyl-6H-thieno[3,2-f]-[1,2,4]triazolo[4,3-a][1,4]diazepines as antagonists for platelet activating factor: pharmacological contribution of substituents at the 2- and 6-positions of a condensed ring system

  摘要：

  A series of 4-(2-chlorophenyl)-9-methyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepine derivatives bearing substituents at the 2- and 6-positions were synthesized, and evaluated in vitro for their inhibitory activity on rabbit platelet aggregation induced by platelet activating factor (PAF) and in vivo for their preventing effect on PAF-induced mortality in mice. The length of alkyl or arylalkyl side chain at the 2-position was responsible for enhancing the affinity for the PAF receptor. The simultaneous substitution at both the 2- and 6-positions resulted in a successful separation of the affinity for the PAF receptor from that for the benzodiazepine (BZ) receptor. Thus, (+/-)-4-(2-chlorophenyl)-2-[2-(4-isobutylphenyl)ethyl]-6,9-dimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepine (Y-24180) was confirmed to be a specific antagonist for the PAF receptor and is currently under clinical trials.

  DOI：

  10.1016/0223-5234(96)85877-6

文献信息

• Methods and compositions for determining the sequence of nucleic acid molecules
  申请人：QIAGEN Genomics, Inc.

  公开号：US20040115694A1

  公开（公告）日：2004-06-17

  Methods and compounds, including compositions therefrom, are provided for determining the sequence of nucleic acid molecules. The methods permit the determination of multiple nucleic acid sequences simultaneously. The compounds are used as tags to generate tagged nucleic acid fragments which are complementary to a selected target nucleic acid molecule. Each tag is correlative with a particular nucleotide and, in a preferred embodiment, is detectable by mass spectrometry. Following separation of the tagged fragments by sequential length, the tags are cleaved from the tagged fragments. In a preferred embodiment, the tags are detected by mass spectrometry and the sequence of the nucleic acid molecule is determined therefrom. The individual steps of the methods can be used in automated format, e.g., by the incorporation into systems.

  提供了用于确定核酸分子序列的方法和化合物，包括从中制备的组合物。该方法允许同时确定多个核酸序列。这些化合物被用作标记，以生成与所选目标核酸分子互补的带标记的核酸片段。每个标记与特定的核苷酸相关，在优选实施例中，可以通过质谱法检测到。在通过顺序长度分离带标记的片段后，将从带标记的片段中切除标记。在优选实施例中，通过质谱法检测标记，并从中确定核酸分子的序列。该方法的各个步骤可以以自动化格式使用，例如通过纳入系统中。
• METHODS AND COMPOSITIONS FOR ANALYZING NUCLEIC ACID MOLECULES UTILIZING SIZING TECHNIQUES
  申请人：Van Ness Jeffrey

  公开号：US20060057566A1

  公开（公告）日：2006-03-16

  Tags and linkers specifically designed for a wide variety of nucleic acid reactions are disclosed, which are suitable for a wide variety of nucleic acid reactions wherein separation of nucleic acid molecules based upon size is required.

  本发明揭示了专门设计用于各种核酸反应的标签和连接剂，适用于需要基于大小分离核酸分子的各种核酸反应。
• Methods and compositions for detecting binding of ligand pair using non-fluorescent label
  申请人：Rapigene, Inc.

  公开号：EP0962464A2

  公开（公告）日：1999-12-08

  Methods are provided for detecting the binding of a first member to a second member of a ligand pair, comprising the steps of (a) combining a set of first tagged members with a biological sample which may contain one or more second members, under conditions, and for a time sufficient to permit binding of a first member to a second member, wherein said tag is correlative with a particular first member and detectable by non-fluorescent spectrometry, or potentiometry; (b) separating bound first and second members from unbound members; (c) cleaving the tag from the tagged first member; and (d) detecting the tag by non-fluorescent spectrometry, or potentiometry, and therefrom detecting the binding of the first member to the second member.

  本发明提供了检测配体对中第一成员与第二成员结合的方法，包括以下步骤：(a) 在足以允许第一成员与第二成员结合的条件和时间下，将一组第一标记成员与可能含有一个或多个第二成员的生物样品结合，其中所述标记与特定的第一成员相关，并可通过非荧光光谱法或电位计法检测；(b) 将结合的第一和第二成员与未结合的成员分离； (c) 从标记的第一成员上裂解标记；以及 (d) 通过非荧光光谱法或电位测定法检测标记，并由此检测第一成员与第二成员的结合情况。
• Methods and compositions for enhancing sensitivity in the analysis of biological-based assays
  申请人：QIAGEN Genomics, Inc.

  公开号：US20030077595A1

  公开（公告）日：2003-04-24

  Methods are provided for detecting the binding of a first member to a second member of a ligand pair, comprising the steps of (a) combining a set of first tagged members with a biological sample which may contain one or more second members, under conditions, and for a time sufficient to permit binding of a first member to a second member, wherein said tag is correlative with a particular first member and detectable by non-fluorescent spectrometry, or potentiometry, (b) separating bound first and second members from unbound members, (c) cleaving the tag from the tagged first member, and (d) detecting the tag by non-fluorescent spectrometry, or potentiometry, and therefrom detecting the binding of the first member to the second member .

  本发明提供了检测配体对中第一成员与第二成员结合的方法，包括以下步骤：(a) 在足以允许第一成员与第二成员结合的条件和时间下，将一组第一标记成员与可能含有一个或多个第二成员的生物样品结合、其中所述标记与特定的第一成员相关，并可通过非荧光光谱法或电位计法检测；(b) 将结合的第一和第二成员与未结合的成员分离；(c) 从标记的第一成员上裂解标记；(d) 通过非荧光光谱法或电位计法检测标记，并由此检测第一成员与第二成员的结合情况。
• US2130989
  申请人：——

  公开号：——

  公开（公告）日：——