1083-27-8

• 常用中文名：4-羟基苯甲酸己酯
• 常用英文名：Hexyl 4-hydroxybenzoate
• CAS号：1083-27-8
• 分子式：C₁₃H₁₈O₃
• 分子量：222.280
• 发布时间：2018-05-25 08:00:00
• 更新时间：2024-01-06 11:54:18

名称

• 中文名: 4-羟基苯甲酸正己酯
• 英文名: Hexyl 4-Hydroxybenzoate
• 中文别名: 对羟基苯甲酸己酯; 己基尼泊金酯; 4-羟基苯甲酸己酯
• 英文别名: Benzoic acid, 4-hydroxy-, hexyl ester (9CI); Hexylparaben; MFCD00016480; 4-Hydroxybenzoic Acid Hexyl Ester; Hexyl 4-hydroxybenzoate; Benzoic acid, 4-hydroxy-, hexyl ester

物化性质

• 密度: 1.1±0.1 g/cm3
• 沸点: 339.0±15.0 °C at 760 mmHg
• 熔点: 53°C
• 分子式: C₁₃H₁₈O₃
• 分子量: 222.280
• 闪点: 138.5±13.2 °C
• 精确质量: 222.125595
• PSA: 46.53000
• LogP: 4.52
• 外观性状: 白色-类白色晶体-粉末
• 蒸汽压: 0.0±0.8 mmHg at 25°C
• 折射率: 1.518
• 储存条件: 室温，干燥
• 分子结构:

  1、 摩尔折射率：63.07

  2、 摩尔体积（m³/mol）：208.2

  3、 等张比容（90.2K）：526.0

  4、 表面张力（dyne/cm）：40.6

  5、 介电常数：不可用

  6、 偶极距（10 ^-24cm ³）：无可用

  7、 极化率：25.00

• 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:3

  4.可旋转化学键数量:7

  5.互变异构体数量:4

  6.拓扑分子极性表面积46.5

  7.重原子数量:16

  8.表面电荷:0

  9.复杂度:195

  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：未确定。

  2. 密度（g/cm³,25℃）：未确定

  3. 相对蒸汽密度（g/mL,空气=1）：未确定

  4. 熔点（ºC）：53

  5. 沸点（ºC,常压）：未确定

  6. 沸点（ºC,10mm）：未确定

  7. 折射率（n 20/D ）：未确定

  8. 闪点（ºF）：未确定

  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（mmHg,20ºC）：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：未确定

MSDS

Hexyl 4-Hydroxybenzoate SAFETY DATA SHEET Section1. IDENTIFICATION Product name:Hexyl 4-Hydroxybenzoate Section2. HAZARDS IDENTIFICATION GHS classification PHYSICAL HAZARDSNot classified HEALTH HAZARDS Skin corrosion/irritationCategory 2 Category 2A Serious eye damage/eye irritation Skin sensitizationCategory 1 Not classified ENVIRONMENTAL HAZARDS GHS label elements, including precautionary statements Pictograms or hazard symbols Signal wordWarning Hazard statementsCauses skin irritation Causes serious eye irritation May cause an allergic skin reaction Precautionary statements: Avoid breathing dust/fume/gas/mist/vapours/spray. [Prevention] Contaminated work clothing should not be allowed out of the workplace. Wash hands thoroughly after handling. Wear protective gloves/eye protection/face protection. IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, [Response] if present and easy to do. Continue rinsing. If eye irritation persists: Get medical advice/attention. IF ON SKIN: Gently wash with plenty of soap and water. If skin irritation or rash occurs: Get medical advice/attention. Wash contaminated clothing before reuse. Section3. COMPOSITION/INFORMATION ON INGREDIENTS Substance/mixture:Substance Components:Hexyl 4-Hydroxybenzoate Percent:>98.0%(LC)(T) 1083-27-8 CAS Number: Synonyms:Hexylparaben , 4-Hydroxybenzoic Acid Hexyl Ester Chemical Formula:C13H18O3 Hexyl 4-Hydroxybenzoate Section4. FIRST AID MEASURES Inhalation:Remove victim to fresh air and keep at rest in a position comfortable for breathing. Get medical advice/attention if you feel unwell. Skin contact:Remove/Take off immediately all contaminated clothing. Gently wash with plenty of soap and water. If skin irritation or rash occurs: Get medical advice/attention. Eye contact:Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing. If eye irritation persists: Get medical advice/attention. Ingestion:Get medical advice/attention if you feel unwell. Rinse mouth. A rescuer should wear personal protective equipment, such as rubber gloves and air- Protection of first-aiders: tight goggles. Section5. FIRE-FIGHTING MEASURES Suitable extinguishingDry chemical, foam, water spray, carbon dioxide. 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 Personal precautions,Use personal protective equipment. Keep people away from and upwind of spill/leak. protective equipment and Entry to non-involved personnel should be controlled around the leakage area by emergency procedures: roping off, etc. Environmental precautions: Prevent product from entering drains. Methods and materials for Sweep dust to collect it into an airtight container, taking care not to disperse it. containment and cleaning Adhered or collected material should be promptly disposed of, in accordance with up: 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 dispersion of dust. Wash hands and face thoroughly after handling. Use a local exhaust if dust or aerosol will be generated. Advice on safe handling: Avoid contact with skin, eyes and clothing. Conditions for safe storage, including any incompatibilities Storage conditions:Keep container tightly closed. Store in a cool and dark place. Store away from incompatible materials such as oxidizing agents. Packaging material:Comply with laws. Section8. EXPOSURE CONTROLS / PERSONAL PROTECTION Engineering controls:Install a closed system or local exhaust as possible so that workers should not be exposed directly. Also install safety shower and eye bath. Personal protective equipment Respiratory protection: Dust respirator. Follow local and national regulations. Hand protection:Protective gloves. Safety glasses. A face-shield, if the situation requires. Eye protection: Skin and body protection: Protective clothing. Protective boots, if the situation requires. Section9. PHYSICAL AND CHEMICAL PROPERTIES Physical state (20°C):Solid Crystal- Powder Form: Colour:White - Almost white No data available Odour: Hexyl 4-Hydroxybenzoate Section9. PHYSICAL AND CHEMICAL PROPERTIES pH: No data available Melting point/freezing point:53°C Boiling point/range:171°C/0.3kPa Flash point:No data available Flammability or explosive limits: Lower:No data available Upper:No data available Relative density:No data available Solubility(ies): [Water]No data available [Other solvents] Soluble:Methanol Log Pow:4.35 Section10. STABILITY AND REACTIVITY Stable under proper conditions. Chemical stability: 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:scu-mus LD50:3400 mg/kg Skin corrosion/irritation: No data available Serious eyeNo data available damage/irritation: Germ cell mutagenicity: No data available Carcinogenicity: IARC =No data available NTP =No data available Reproductive toxicity:No data available RTECS Number:DH2204000 Section12. ECOLOGICAL INFORMATION Ecotoxicity: No data available Fish: Crustacea:No data available No data available Algae: Persistence / degradability: No data available No data available Bioaccumulative potential(BCF): Mobility in soil Log Pow:4.35 No data available Soil adsorption (Koc): 1.51 x 10-3 Henry's Law constant(PaM3/mol): Section13. DISPOSAL CONSIDERATIONS Recycle to process, if possible. Consult your local regional authorities. You may be able to dissolve or mix material with a combustible solvent and 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 Hazards Class:Does not correspond to the classification standard of the United Nations Hexyl 4-Hydroxybenzoate Section14. TRANSPORT INFORMATION UN-No:Not listed 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: 1、急性毒性：小鼠植入皮下LD50：3400mg/kg末梢神经麻痹 CHEMICAL IDENTIFICATION RTECS NUMBER : DH2204000 CHEMICAL NAME : Benzoic acid, p-hydroxy-, hexyl ester CAS REGISTRY NUMBER : 1083-27-8 BEILSTEIN REFERENCE NO. : 2723592 LAST UPDATED : 199612 DATA ITEMS CITED : 1 MOLECULAR FORMULA : C13-H18-O3 MOLECULAR WEIGHT : 222.31 WISWESSER LINE NOTATION : QR DVO6 HEALTH HAZARD DATA ACUTE TOXICITY DATA TYPE OF TEST : LD50 - Lethal dose, 50 percent kill ROUTE OF EXPOSURE : Subcutaneous SPECIES OBSERVED : Rodent - mouse DOSE/DURATION : 3400 mg/kg TOXIC EFFECTS : Peripheral Nerve and Sensation - local anesthetic Behavioral - analgesia REFERENCE : AIPTAK Archives Internationales de Pharmacodynamie et de Therapie. (Heymans Institute of Pharmacology, De Pintelaan 185, B-9000 Ghent, Belgium) V.4- 1898- Volume(issue)/page/year: 128,135,1960

安全

• 危害码 (欧洲): Xn
• 风险声明 (欧洲): R36/37/38
• 安全声明 (欧洲): S26-S36/37/39
• RTECS号: DH2204000
• 海关编码: 2918290000

合成路线

111-27-3 99-96-7 ~67% 1083-27-8

文献：Kubo, Isao; Xiao, Ping; Nihei, Ken-Ichi; Fujita, Ken-Ichi; Yamagiwa, Yoshiro; Kamikawa, Tadao Journal of Agricultural and Food Chemistry, 2002 , vol. 50, # 14 p. 3992 - 3998

111-25-1 99-96-7 ~7% 1142-39-8 1083-27-8

文献：Bulletin de la Societe Chimique de France, , vol. 130, p. 475 - 480

111-25-1 ~% 1083-27-8

文献：Recueil des Travaux Chimiques des Pays-Bas, , vol. 55, p. 1031

上下游产品

上游产品  3
111-27-3 99-96-7 111-25-1
下游产品  0

海关

海关编码	2918290000
中文概述	2918290000 其他含酚基但不含其他含氧基羧酸及其酸酐、酰卤化物、过氧化物和过氧酸及它们的衍生物。监管条件:AB(入境货物通关单,出境货物通关单)。增值税率:17.0%。退税率:9.0%。最惠国关税:6.5%。普通关税:30.0%
申报要素	品名, 成分含量, 用途
监管条件	A.入境货物通关单 B.出境货物通关单
检验检疫	R.进口食品卫生监督检验 S.出口食品卫生监督检验
Summary	HS: 2918290000 other carboxylic acids with phenol function but without other oxygen function, their anhydrides, halides, peroxides, peroxyacids and their derivatives Tax rebate rate:9.0% Supervision conditions:AB(certificate of inspection for goods inward,certificate of inspection for goods outward) VAT:17.0% MFN tariff:6.5% General tariff:30.0%