628-46-6

• 常用中文名：5-甲基己酸
• 常用英文名：5-Methylhexanoic acid
• CAS号：628-46-6
• 分子式：C₇H₁₄O₂
• 分子量：130.18500
• 发布时间：2018-09-16 18:29:30
• 更新时间：2024-01-11 22:38:46

名称

• 中文名: 异庚酸
• 英文名: 5-methylhexanoic acid
• 中文别名: 5-甲基己酸; 异戊基乙酸
• 英文别名: isoheptanoic acid; isoenanthicacid; 5-methyl-hexanoic acid; FEMA 3572; MFCD00036494; Isoamylaceric acid; 5-methylhexylicacid; 5-methyl-hexanoicaci; 5-methyl-caproic acid; ISOAMYLACETIC ACID; dimethyl pentanoic acid; isoheptylic acid; i-heptanoic acid; iso-hexanoic acid; FEMA NUMBER 3572

物化性质

• 密度: 0,91 g/cm3
• 沸点: 216°C
• 分子式: C₇H₁₄O₂
• 分子量: 130.18500
• 闪点: >100°C
• 精确质量: 130.09900
• PSA: 37.30000
• LogP: 1.89730
• 外观性状: 无色 -微浅黄色透明液体
• 储存条件:

  存放在密封容器内，并放在阴凉，干燥处。储存的地方必须上锁，钥匙必须交给技术专家和他们的助手保管。远离氧化物，强碱存放。

• 稳定性:

  1. 远离氧化物，强碱。

  2. 存在于烤烟烟叶、白肋烟烟叶、香料烟烟叶中。

• 分子结构:

  1、 摩尔折射率：36.00

  2、 摩尔体积（cm³/mol）：139.0

  3、 等张比容（90.2K）：329.8

  4、 表面张力（dyne/cm）：31.6

  5、 极化率（10^-24cm³）：14.27

• 计算化学:

  1.疏水参数计算参考值（XlogP）:无

  2.氢键供体数量:1

  3.氢键受体数量:2

  4.可旋转化学键数量:4

  5.互变异构体数量:无

  6.拓扑分子极性表面积37.3

  7.重原子数量:9

  8.表面电荷:0

  9.复杂度:86.9

  10.同位素原子数量:0

  11.确定原子立构中心数量:0

  12.不确定原子立构中心数量:0

  13.确定化学键立构中心数量:0

  14.不确定化学键立构中心数量:0

  15.共价键单元数量:1

• 更多:

  1. 性状：无色液体。

  2. 密度（g/mL,25/4℃）：0.91

  3. 相对蒸汽密度（g/mL,空气=1）：未确定

  4. 熔点（ºC）：未确定

  5. 沸点（ºC,常压）：216

  6. 沸点（ºC,5.2kPa）：未确定

  7. 折射率： 未确定

  8. 闪点（ºC）：102

  9. 比旋光度（º）：未确定

  10. 自燃点或引燃温度（ºC）： 未确定

  11. 蒸气压（kPa,25ºC）： 未确定

  12. 饱和蒸气压（kPa,60ºC）：未确定

  13. 燃烧热（KJ/mol）：未确定

  14. 临界温度（ºC）：未确定

  15. 临界压力（KPa）：未确定

  16. 油水（辛醇/水）分配系数的对数值：未确定

  17. 爆炸上限（%,V/V）：未确定

  18. 爆炸下限（%,V/V）：未确定

  19. 溶解性：稍微溶于水。

MSDS

5-Methylhexanoic Acid Revision number: 5 SAFETY DATA SHEET Section1. IDENTIFICATION Product name:5-Methylhexanoic Acid Revision number:5 Section2. HAZARDS IDENTIFICATION GHS classification PHYSICAL HAZARDS Category 1 Corrosive to metals HEALTH HAZARDS Category 1C Skin corrosion/irritation Serious eye damage/eye irritationCategory 1 Not classified ENVIRONMENTAL HAZARDS GHS label elements, including precautionary statements Pictograms or hazard symbols Signal wordDanger Hazard statementsMay be corrosive to metals Causes severe skin burns and eye damage Precautionary statements: [Prevention]Keep only in original container. Do not breathe dust/fume/gas/mist/vapours/spray. Wash hands thoroughly after handling. Wear protective gloves/eye protection/face protection. [Response]IF INHALED: Remove victim to fresh air and keep at rest in a position comfortable for breathing. IF SWALLOWED: Rinse mouth. Do NOT induce vomiting. IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing. IF ON SKIN (or hair): Remove/Take off immediately all contaminated clothing. Rinse skin with water/shower. Wash contaminated clothing before reuse. Immediately call a POISON CENTER or doctor/physician. Absorb spillage to prevent material damage. [Storage]Store locked up. [Disposal]Dispose of contents/container through a waste management company authorized by the local government. 5-Methylhexanoic Acid Section3. COMPOSITION/INFORMATION ON INGREDIENTS Substance/mixture:Substance Components:5-Methylhexanoic Acid Percent:>98.0%(T)(GC) CAS Number:628-46-6 Chemical Formula:C7H14O2 Section4. FIRST AID MEASURES Inhalation:Remove victim to fresh air and keep at rest in a position comfortable for breathing. Immediately call a POISON CENTER or doctor/physician. Skin contact:Remove/Take off immediately all contaminated clothing. Gently wash with plenty of soap and water. Immediately call a POISON CENTER or doctor/physician. Eye contact:Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.Immediately call a POISON CENTER or doctor/physician. Ingestion:Immediately call a POISON CENTER or doctor/physician. Rinse mouth. Do NOT induce vomiting. Protection of first-aiders:A rescuer should wear personal protective equipment, such as rubber gloves and air- tight goggles. Section5. FIRE-FIGHTING MEASURES Suitable extinguishingDry chemical, foam, carbon dioxide. media: Unsuitable extinguishing Water (It may scatter and spread fire.) media: Precautions for firefighters: Fire-extinguishing work is done from the windward and the suitable fire-extinguishing method according to the surrounding situation is used. Uninvolved persons should evacuate to a safe place. In case of fire in the surroundings: Remove movable containers if safe to do so. Special protectiveWhen extinguishing fire, be sure to wear personal protective equipment. equipment for firefighters: Section6. ACCIDENTAL RELEASE MEASURES Use extra personal protective equipment (self-contained breathing apparatus). Keep Personal precautions, protective equipment and people away from and upwind of spill/leak. Ensure adequate ventilation. Entry to non- emergency procedures: involved personnel should be controlled around the leakage area by roping off, etc. Environmental precautions: Prevent product from entering drains. Methods and materials for Absorb spilled material in a suitable absorbent (e.g. rag, dry sand, earth, saw-dust). containment and cleaning In case of large amount of spillage, contain a spill by bunding. Adhered or collected up: material should be promptly disposed of, in accordance with appropriate laws and regulations. Section7. HANDLING AND STORAGE Precautions for safe handling Technical measures:Handling is performed in a well ventilated place. Wear suitable protective equipment. Prevent generation of vapour or mist. Wash hands and face thoroughly after handling. Use a closed system if possible. Use a ventilation, local exhaust if vapour or aerosol will be generated. Advice on safe handling:Avoid contact with skin, eyes and clothing. Use corrosive resistant equipment. Conditions for safe storage, including any incompatibilities Storage conditions:Keep container tightly closed. Store in a cool and dark place. Store locked up. Store away from incompatible materials such as oxidizing agents. Comply with laws. Keep only in original container. Packaging material: 5-Methylhexanoic Acid Section8. EXPOSURE CONTROLS / PERSONAL PROTECTION Engineering controls:Install a closed system or local exhaust. Also install safety shower and eye bath. Personal protective equipment Respiratory protection: Half or full facepiece respirator, self-contained breathing apparatus(SCBA), supplied air respirator, etc. Use respirators approved under appropriate government standards and follow local and national regulations. Hand protection:Impervious gloves. Safety goggles. A face-shield, if the situation requires. Eye protection: Skin and body protection: Impervious protective clothing. Protective boots, if the situation requires. Section9. PHYSICAL AND CHEMICAL PROPERTIES Physical state (20°C):Liquid Clear Form: Colour:Colorless - Slightly pale yellow No data available Odour: pH: No data available Melting point/freezing point:No data available Boiling point/range:216°C Flash point:102°C Flammability or explosive limits: Lower:No data available Upper:No data available Relative density:0.91 Solubility(ies): [Water]No data available [Other solvents]No data available Section10. STABILITY AND REACTIVITY Chemical stability:Stable under proper conditions. Possibility of hazardous No special reactivity has been reported. reactions: Incompatible materials: Oxidizing agents Hazardous decomposition Carbon monoxide, Carbon dioxide products: Section11. TOXICOLOGICAL INFORMATION Acute Toxicity:No data available Skin corrosion/irritation: No data available Serious eyeNo data available damage/irritation: Germ cell mutagenicity: No data available Carcinogenicity: No data available IARC = NTP =No data available Reproductive toxicity:No data available RTECS Number:MO8400900 Section12. ECOLOGICAL INFORMATION Ecotoxicity: Fish:No data available Crustacea:No data available No data available Algae: Persistence / degradability: No data available No data available Bioaccumulative potential(BCF): 5-Methylhexanoic Acid Section12. ECOLOGICAL INFORMATION Mobility in soil No data available Log Pow: Soil adsorption (Koc):No data available No data available Henry's Law constant(PaM3/mol): Section13. DISPOSAL CONSIDERATIONS Recycle to process, if possible. Consult your local regional authorities. You may be able to burn in a chemical incinerator equipped with an afterburner and scrubber system. Observe all federal, state and local regulations when disposing of the substance. Section14. TRANSPORT INFORMATION 8: Corrosive. Hazards Class: UN-No:3265 Corrosive liquid, acidic, organic, n.o.s. Proper shipping name: Packing group:III Section15. REGULATORY INFORMATION Safe management ordinance of dangerous chemical product (State Council announces on January 26, 2002 and revised on February 16,2011): Safe use and production, the storage of a dangerous chemical, transport, loading and unloading were prescribed. SECTION 16 - ADDITIONAL INFORMATION N/A

毒性和生态

毒理学数据: 急性毒性： 主要的刺激性影响： 在皮肤上面：在皮肤和黏膜上造成腐蚀性影响 刺激皮肤和黏膜 在眼睛上面： 强烈的腐蚀性影响 刺激的影响。 致敏作用：没有已知的敏化影响。 生态学数据: 对水稍微有危害的，不要让未者大量产品接触地下水，水道或者污水系统。若无政府许可，勿将材料排入周围环境。 CHEMICAL IDENTIFICATION RTECS NUMBER : MO8400900 CHEMICAL NAME : Hexanoic acid, 5-methyl- CAS REGISTRY NUMBER : 628-46-6 BEILSTEIN REFERENCE NO. : 1744722 LAST UPDATED : 199612 DATA ITEMS CITED : 1 MOLECULAR FORMULA : C7-H14-O2 MOLECULAR WEIGHT : 130.21 HEALTH HAZARD DATA ACUTE TOXICITY DATA TYPE OF TEST : TDLo - Lowest published toxic dose ROUTE OF EXPOSURE : Oral DOSE : 3 gm/kg SEX/DURATION : female 6-15 day(s) after conception TOXIC EFFECTS : Reproductive - Maternal Effects - other effects REFERENCE : NTIS** National Technical Information Service. (Springfield, VA 22161) Formerly U.S. Clearinghouse for Scientific & Technical Information. Volume(issue)/page/year: PB91-141838

安全

• 危害码 (欧洲): Xi
• 风险声明 (欧洲): 34
• 安全声明 (欧洲): S26-S36/37/39
• 危险品运输编码: 3265
• RTECS号: MO8400900
• 包装等级: II
• 危险类别: 8

合成路线

制备

1. 烟草：OR，26；BU，26；FC，40。