4,4-二甲基-2-戊炔 | 999-78-0

• 分子结构分类: 有机化合物 - 碳氢化合物 - 不饱和烃
• 中文名称: 4,4-二甲基-2-戊炔
• 英文名称: 4,4-dimethyl-2-pentyne
• 英文别名: 4,4-dimethylpent-2-yne
• CAS: 999-78-0
• 化学式: C₇H₁₂
• mdl: MFCD00041613
• 分子量: 96.1723
• InChiKey: FOALCTWKQSWRST-UHFFFAOYSA-N

物化性质

• 熔点：
  -82.4°C
• 沸点：
  83°C
• 密度：
  0.718
• 闪点：
  -10°C
• 保留指数：
  640.3
• 稳定性/保质期：
  在常温常压下稳定，避免与强氧化剂接触。

计算性质

• 辛醇/水分配系数(LogP)：
  2.7
• 重原子数：
  7
• 可旋转键数：
  1
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.714
• 拓扑面积：
  0
• 氢给体数：
  0
• 氢受体数：
  0

安全信息

• 危险等级：
  3
• 安全说明：
  S16,S23,S33,S62
• 危险类别码：
  R65,R11
• 海关编码：
  2901299090
• 包装等级：
  II
• 危险类别：
  3
• 危险品运输编号：
  UN 3295
• 储存条件：
  请将容器密封保存，并存放在阴凉干燥处。

SDS

---

Section 1: Product Identification
Chemical Name: t-Butylmethylacetylene, min. 98%
CAS Registry Number: 999-78-0
Formula: C4H9C=C(CH3)
EINECS Number: none
Chemical Family: organic compound
Synonym: 4,4-Dimethyl-pent-2-yne

---

Section 2: Composition and Information on Ingredients
Ingredient CAS Number Percent ACGIH (TWA) OSHA (PEL)
Title compound 999-78-0 100% no data no data

---

Section 3: Hazards Identification
Emergency Overview: May be irritating to skin, eyes and respiratory tract. May be harmful if swallowed.
Primary Routes of Exposure: Ingestion, skin, eyes
Eye Contact: May cause slight to mild irritation of the eyes.
Skin Contact: May cause slight to mild irritation of the skin.
Inhalation: May be irritating to the nose, mucous membranes and respiratory tract.
Ingestion: No specific information is available on the physiological effects of ingestion.
Acute Health Affects: May be irritating to skin, eyes and respiratory tract. May be harmful if swallowed.
Chronic Health Affects: No information available on long-term chronic effects.
NTP: No
IARC: No
OSHA: No

---

SECTION 4: First Aid Measures
Immediately flush the eyes with copious amounts of water for at least 10-15 minutes. A victim may need
Eye Exposure:
assistance in keeping their eye lids open. Get immediate medical attention.
Wash the affected area with soap and water. Remove contaminated clothes if necessary. Seek medical
Skin Exposure:
assistance if irritation persists.
Remove the victim to fresh air. Closely monitor the victim for signs of respiratory problems, such as difficulty
Inhalation:
in breathing, coughing, wheezing, or pain. In such cases seek immediate medical assistance.
Seek medical attention immediately. Keep the victim calm. Give the victim water (only if conscious). Induce
Ingestion:
vomiting only if directed by medical personnel.

---

SECTION 5: Fire Fighting Measures
Flash Point: 14°F
Autoignition Temperature: no data
Explosion Limits: no data
Extinguishing Medium: carbon dioxide, dry powder or foam
If involved in a fire, fire fighters should be equipped with a NIOSH approved positive pressure self-contained
Special Fire Fighting Procedures:
breathing apparatus and full protective clothing.
Hazardous Combustion and If involved in a fire this material may emit toxic organic fumes, carbon monoxide and carbon dioxide.
Decomposion Products:
Unusual Fire or Explosion Hazards: Highly flammable liquid. Formation of explosive air/vapor mixtures is possible.

---

SECTION 6: Accidental Release Measures
Small spills can be mixed with vermiculite, sodium carbonate or other suitable non combustible adsorbent and
Spill and Leak Procedures:
swept up.

---

SECTION 7: Handling and Storage
Handling and Storage: Store the material in a cool, dry, well ventilated place in a tightly sealed container.

---

SECTION 8: Exposure Controls and Personal Protection
Eye Protection: Always wear approved safety glasses when handling a chemical substance in the laboratory.
Skin Protection: Wear protective clothing and gloves. Consult with glove manufacturer to determine the proper type of glove.
Ventilation: If possible, handle the material in an efficient fume hood.
If ventilation is not available, a respirator should be worn. The use of respirators requires a Respiratory
Respirator:
Protection Program to be in compliance with 29 CFR 1910.134.
Ventilation: If possible, handle the material in an efficient fume hood.
Additional Protection: No additional protection required.

---

SECTION 9: Physical and Chemical Properties
Color and Form: Colorless liquid
Molecular Weight: 96.17
Melting Point: no data
Boiling Point: 83°C
Vapor Pressure: no data
Specific Gravity: no data
Odor: not determined
Solubility in Water: insoluble

---

SECTION 10: Stability and Reactivity
Stability: air and moisture stable
Hazardous Polymerization: No hazardous polymerization
Conditions to Avoid: contact with ignition sources including open flame and electrostatic discharge.
Incompatibility: strong oxidizing agents and halogens
Decomposition Products: carbon monoxide, carbon dioxide and organic fumes

---

SECTION 11: Toxicological Information
RTECS Data: No information available in the RTECS files.
Carcinogenic Effects: No data
Mutagenic Effects: No data
Tetratogenic Effects: No data

---

SECTION 12: Ecological Information
Ecological Information: No information available

---

SECTION 13: Disposal Considerations
Disposal: Dispose of according to federal, state and local regulations.

---

SECTION 14: Transportation
Shipping Name (CFR): Flammable liquids, N.O.S.
Hazard Class (CFR): 3
Additional Hazard Class (CFR): NA
Packaging Group (CFR): II
UN ID Number (CFR): UN# 1993
Shipping Name (IATA): Flammable liquid, N.O.S.
Hazard Class (IATA): 3
Additional Hazard Class (IATA): NA
Packaging Group (IATA): II
UN ID Number (IATA): UN# 1993

---

SECTION 15: Regulatory Information
TSCA: Not listed in the TSCA inventory
SARA (Title 313): Title compound not listed
Second Ingredient: none

---

SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  4,4-二甲基-2-戊炔 在 氢气 、 溶剂黄146 、 铂 作用下， 生成 2,2-二甲基戊烷
  参考文献：
  名称：

  de Graef, Bulletin des Societes Chimiques Belges, 1925, vol. 34, p. 432

  摘要：

  DOI：
• 作为产物：
  描述：

  4,4-dimethylpent-2-yn-1-ol 在 四(三苯基膦)钯 吡啶 作用下， 以 乙醚 、 甲苯 为溶剂， 反应 3.0h， 生成 4,4-二甲基-2-戊炔
  参考文献：
  名称：

  Palladium-Catalyzed Reductive Homocoupling Reaction of 3-Silylpropargyl Carbonates. New Entry into Allene-Yne Compounds

  摘要：

  DOI：

  10.1021/jo00119a052

文献信息

• Compositions for Treatment of Cystic Fibrosis and Other Chronic Diseases
  申请人：Vertex Pharmaceuticals Incorporated

  公开号：US20150231142A1

  公开（公告）日：2015-08-20

  The present invention relates to pharmaceutical compositions comprising an inhibitor of epithelial sodium channel activity in combination with at least one ABC Transporter modulator compound of Formula A, Formula B, Formula C, or Formula D. The invention also relates to pharmaceutical formulations thereof, and to methods of using such compositions in the treatment of CFTR mediated diseases, particularly cystic fibrosis using the pharmaceutical combination compositions.

  本发明涉及含有上皮钠通道活性抑制剂与至少一种ABC转运蛋白调节剂化合物（A式、B式、C式或D式）的药物组合物。该发明还涉及这些药物配方，以及使用这些组合物治疗CFTR介导的疾病，特别是囊性纤维化的方法。
• Carbopalladation of Nitriles:  Synthesis of 2,3-Diarylindenones and Polycyclic Aromatic Ketones by the Pd-Catalyzed Annulation of Alkynes and Bicyclic Alkenes by 2-Iodoarenenitriles
  作者：Alexandre A. Pletnev、Qingping Tian、Richard C. Larock

  DOI：10.1021/jo026178g

  日期：2002.12.1

  represents one of the first examples of the addition of an organopalladium moiety to the carbon-nitrogen triple bond of a nitrile. The reaction is compatible with a number of functional groups. A reaction mechanism, as well as a model accounting for the electronic effects of substituents on the aromatic ring of the nitrile, is proposed.

  2-碘苄腈，其衍生物和各种杂环类似物在二芳基乙炔或双环烯烃上进行钯（0）催化的环化反应，从而以非常好的至极好的收率得到2,3-二芳基萘和多环芳族酮。该反应代表将有机钯部分加成到腈的碳-氮三键上的第一个例子。该反应与许多官能团相容。提出了反应机理以及考虑取代基对腈芳环电子效应的模型。
• COMPOSITIONS FOR TREATMENT OF CYSTIC FIBROSIS AND OTHER CHRONIC DISEASES
  申请人：Van Goor Fredrick F.

  公开号：US20110098311A1

  公开（公告）日：2011-04-28

  The present invention relates to pharmaceutical compositions comprising an inhibitor of epithelial sodium channel activity in combination with at least one ABC Transporter modulator compound of Formula A, Formula B, Formula C, or Formula D. The invention also relates to pharmaceutical formulations thereof, and to methods of using such compositions in the treatment of CFTR mediated diseases, particularly cystic fibrosis using the pharmaceutical combination compositions.

  本发明涉及包含上皮钠通道活性抑制剂与至少一种ABC转运蛋白调节剂化合物（A式、B式、C式或D式）的药物组合物。该发明还涉及这些药物配方，以及使用这些组合物治疗CFTR介导的疾病，特别是囊性纤维化的方法。
• A Strategy for C−H Activation of Pyridines:  Direct C-2 Selective Alkenylation of Pyridines by Nickel/Lewis Acid Catalysis
  作者：Yoshiaki Nakao、Kyalo Stephen Kanyiva、Tamejiro Hiyama

  DOI：10.1021/ja710766j

  日期：2008.2.1

  The C-2 selective alkenylation of pyridine derivatives is achieved with a catalyst consisting of nickel and Lewis acid. Use of diorganozinc compounds as the Lewis acid catalyst gives C-2 monoalkenylation products, whereas AlMe3 changes the reaction course to afford C-2 dienylated products, which are derived from double insertion of alkynes into the C(2)−H bond. The reaction demonstrates a broad substrate

  吡啶衍生物的 C-2 选择性烯基化是通过由镍和路易斯酸组成的催化剂实现的。使用二有机锌化合物作为路易斯酸催化剂产生 C-2 单烯基化产物，而 AlMe3 改变反应过程以提供 C-2 二烯基化产物，其源自炔烃双插入 C(2)-H 键。与之前吡啶直接 CH 官能化的例子相比，该反应展示了广泛的底物范围，并在温和条件下以高化学选择性、区域选择性和立体选择性进行。
• The Twisted Side Chain of Antillatoxin is Important for Potent Toxicity: Total Synthesis and Biological Evaluation of Antillatoxin and Analogues
  作者：Ken Okura、Shigeru Matsuoka、Ryosuke Goto、Masayuki Inoue

  DOI：10.1002/anie.200905892

  日期：2010.1.8

  Side‐chain plays lead role: Antillatoxin is a cyclic peptide and potent neurotoxin, and the total syntheses and biological evaluations of antillatoxin and its side‐chain analogues are reported. A subtle side‐chain modification led to dramatic changes in the cytotoxicity; detailed conformational analyses revealed that the shape of the twisted side chain is critical for the biological activity of antillatoxin

  侧链起着主导作用：抗毒素是一种环状肽和强效神经毒素，据报道，抗llato毒素及其侧链类似物的总合成和生物学评价。细微的侧链修饰导致细胞毒性发生巨大变化。详细的构象分析表明，扭曲的侧链的形状对于抗llatoxin的生物活性至关重要。

表征谱图