101-94-0

• 常用中文名：苯乙酸对甲苯酯
• 常用英文名：4-Methylphenylphenylacetat
• CAS号：101-94-0
• 分子式：C₁₅H₁₄O₂
• 分子量：226.270
• 相关类别： 香精与香料 合成香料 羧酸及酯类香料 芳香族羧酸酯
• 发布时间：2018-07-11 15:15:39
• 更新时间：2024-01-05 11:35:19
• 【用途一】
  用作调香剂
  【用途二】
  可用于水仙、大花茉莉、依兰、铃兰、风信子、晚香玉、栀子等花香型香精。也可用于配制人造麝香香精。在香精中用量一般在1%以下，偶尔也可微量用于蜜香、奶油、坚果、焦糖等香型的食用香精中。
  【用途三】
  GB 2760一96规定为允许使用的食用香料。主要用于配制果仁、蜂蜜、焦糖和奶油香精。
  【用途四】
  用于水仙、风信子等花香型日用香精和蜜香、奶油、焦糖等食用香精，也用于配制人造麝香。

名称

• 中文名: 苯乙酸对甲酚酯
• 英文名: (4-methylphenyl) 2-phenylacetate
• 中文别名: 4-甲苯基苯乙酸酯; 苯乙酸对甲苯酯
• 英文别名: BENZENEACETIC ACID,4-METHYLPHENYL ESTER; p-cresyl 2-phenylacetate; phenyl-acetic acid p-tolyl ester; 4-Methylphenylphenylacetat; Cresyl phenylacetate,p; EINECS 202-990-1; p-Tolyl phenylacetate; 4-Methylphenyl phenylacetate; 4-methylphenyl 2-phenylacetate; Benzeneacetic acid, 4-methylphenyl ester; Phenyl-essigsaeure-p-tolylester; MFCD00025983; Phenylacetic Acid p-Tolyl Ester; Acetic acid,phenyl-,p-tolyl ester; p-Cresyl Phenylacetate

物化性质

• 密度: 1.1±0.1 g/cm3
• 沸点: 359.7±21.0 °C at 760 mmHg
• 熔点: 74-76 °C(lit.)
• 分子式: C₁₅H₁₄O₂
• 分子量: 226.270
• 闪点: 122.3±11.0 °C
• 精确质量: 226.099380
• PSA: 26.30000
• LogP: 3.76
• 蒸汽压: 0.0±0.8 mmHg at 25°C
• 折射率: 1.570
• 储存条件:

  避光贮放阴凉处。

• 稳定性:

  白色结晶,溶于４～５体积95%乙醇，不溶于水、丙二醇和甘油。具有咸浊的汗骚样的动物香气。香气强烈而浓郁，极度稀释时有水仙样香韵又有麝香的动物气息也似铃兰、风信子、黄水仙样香气。

• 分子结构:

  分子性质数据：

  1、 摩尔折射率：66.90

  2、 摩尔体积（cm³/mol）：204.0

  3、 等张比容（90.2K）：518.5

  4、 表面张力（dyne/cm）：41.7

  5、 介电常数：

  6、 偶极距（10^-24cm³）：

  7、 极化率：26.52
• 计算化学:

  1、 疏水参数计算参考值（XlogP）：3.6

  2、 氢键供体数量：0

  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：

  6、 拓扑分子极性表面积（TPSA）：26.3

  7、 重原子数量：17

  8、 表面电荷：0

  9、 复杂度：235

  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：白色晶体，呈风信子和水仙似香气，有蜂蜜似香味。

  2. 密度（g/mL,20℃）：未确定

  3. 相对蒸汽密度（g/mL,空气=1）：未确定

  4. 熔点（ºC）：74-76

  5. 沸点（ºC,常压）：310

  6. 沸点（ºC, 1.5mmHg）：148

  7. 折射率：未确定

  8. 闪点（ºC）：＞100

  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, ºC）：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：不溶于水和甘油，略溶于丙二醇，溶于乙醇。

  20. 凝固点（℃）：73.5

MSDS

p-Tolyl Phenylacetate Revision number: 1 SAFETY DATA SHEET Section1. BASE INFORMATION Product name:p-Tolyl Phenylacetate Revision number:1 Section2. HAZARDS IDENTIFICATION Classification of the GHS PHYSICAL HAZARDSNot classified HEALTH HAZARDSNot classified Not classified ENVIRONMENTAL HAZARDS GHS label elements None Pictograms or hazard symbols Signal wordNo signal word None Hazard statement Precautionary statementsNone Section3. COMPOSITION/INFORMATION ON INGREDIENTS Substance/mixture:Substance Component(s):p-Tolyl Phenylacetate Percent:>99.0%(GC) CAS Number:101-94-0 Synonyms:p-Cresyl Phenylacetate , Phenylacetic Acid p-Tolyl Ester , Phenylacetic Acid p-Cresyl Ester Chemical Formula:C15H14O2 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. Rinse skin with water/shower. 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. 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, water spray, carbon dioxide. media: Specific methods: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. p-Tolyl Phenylacetate Section5. FIRE-FIGHTING MEASURES 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 Handling Handling is performed in a well ventilated place. Wear suitable protective equipment. Technical measures: 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. Storage Storage conditions:Keep container tightly closed. Store in a cool and dark place. Store away from incompatible materials such as oxidizing agents. Packaging material:Law is followed. 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. Protective gloves. Hand protection: Eye protection:Safety glasses. A face-shield, if the situation requires. Skin and body protection: Protective clothing. Protective boots, if the situation requires. Section9. PHYSICAL AND CHEMICAL PROPERTIES Physical state (20°C):Solid Form:crystal - powder White - Almost white Color: Odor:No data available pH: No data available Melting point/freezing point:75 °C Boiling Point/Range:148 °C/0.2kPa Flash Point:No data available Explosive limits Lower:No data available No data available Upper: Density:No data available No data available Solubility: Section10. STABILITY AND REACTIVITY Stability:Stable under proper conditions. Reactivity:No special reactivity has been reported. Incompartible materials: oxidizing agents Hazardous Decomposition Carbon monoxide, Carbon dioxide Products: p-Tolyl Phenylacetate Section11. TOXICOLOGICAL INFORMATION Acute Toxicity:orl-rat LD50:>5 g/kg skn-rbt LD50:>5 g/kg 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 No data available Reproductive toxicity: RTECS Number:CY1679750 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): Mobillity in soil log Pow:No data available Soil adsorption (Koc):No data available Henry's LawNo data available 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 UN-No:Not Listed Section15. REGULATORY INFORMATION Safe management ordinance of dangerous chemical product (State Council announces on January 26, 2002): 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：口服大鼠：LD50>5g/kg；皮肤兔子：LD50>2g/kg 该物质抹于正常或损伤兔子皮上在闭合条件下经24h后发现有中度刺激。若将其稀释至4%的凡士林制剂在人体上做封闭性皮肤接触试验经两天没有发生刺激作用。若将此制剂在人体上进行最高限度试验也没产生致敏反应。

安全

• 个人防护装备: Eyeshields;Gloves;type N95 (US);type P1 (EN143) respirator filter
• 危险品运输编码: UN 2585
• WGK德国: 2
• RTECS号: CY1679750
• 海关编码: 2916399090

合成路线

103-82-2 106-44-5 ~77% 101-94-0

文献：Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry, , vol. 44, # 9 p. 1950 - 1953

106-44-5 103-80-0 ~% 101-94-0

文献：American Journal of Pharmacy and the Sciences Supporting Public Health (1937-1978), , vol. 101, p. 481,484 Collection of Czechoslovak Chemical Communications, , vol. 59, # 9 p. 2095 - 2102

103-82-2 ~% 101-94-0

文献：Chemische Berichte, , vol. 57, p. 436

103-82-2 14643-62-0 ~% 101-94-0

文献：Yakugaku Zasshi, , vol. 74, p. 1073 Chem.Abstr., 1055 11593

1555-80-2 106-44-5 ~% 101-94-0

文献：Chemische Berichte, , vol. 57, p. 436

上下游产品

上游产品  5
103-82-2 106-44-5 103-80-0 14643-62-0
1555-80-2
下游产品  7
2491-34-1 946-80-5 103-29-7 108-95-2
24258-63-7 7500-45-0 64075-36-1

制备

1.由对甲酚和苯乙酸酯化而成。

通过酚钠或新蒸甲基苯酚与苯乙酰氯缩合来完成；投料比：苯乙酸∶对甲酚∶亚磺酰氯=65∶52∶60。先将苯乙酸在减压下加热除去水分，然后在常压搅拌下滴加亚磺酰氯，将产生氯化氢气体导出，约滴加2h至无氯化氢气体产生为止。接着加入对甲苯酚边搅拌边升温至90℃，直到没有氯化氢气体生成。待冷以（3∶1）的碱水中和，反应温度保持在40℃以下，有粗结晶析出，母液回收未反应的原料。粗结晶水洗，最后用95%乙醇重结晶得到产品。

2.由酚钠或甲基苯酚与苯乙酰氯缩合制备，反应完毕后，粗品经水洗、重结晶得到产品。

海关

海关编码	2916399090
中文概述	2916399090 其他芳香一元羧酸. 增值税率:17.0% 退税率:9.0% 监管条件:无 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, 丙烯酸、丙烯酸盐或酯应报明包装
Summary	2916399090 other aromatic monocarboxylic acids, their anhydrides, halides, peroxides, peroxyacids and their derivatives VAT:17.0% Tax rebate rate:9.0% Supervision conditions:none MFN tariff:6.5% General tariff:30.0%