Methyl phenylacetate 苯乙酸甲酯

CAS 101-41-7 MFCD00008453

化学结构图

101-41-7
SMILES: COC(=O)Cc1ccccc1

化学属性

Mol. FormulaC9H10O2
Mol. Weight150.18 g/mol
Density1.066
Refractive index1.5050 to 1.5090
Boiling Point218°C at 760 mmHg
Flash Point93.9°C
TSCAYes
Solubility与乙醇、乙醚混溶,溶于丙酮,不溶于水。
Appearance 无色液体。沸点215℃,131-132℃(6.67kPa),相对密度1.044(16/4℃),折光率1.5075,闪点90℃。
Melting Point107-115 °C

别名和识别编码

Chemical NameMethyl phenylacetate
CAS Number101-41-7
EC Number202-940-9
Beilstein Registry Number9,434
MDL NumberMFCD00008453
Synonym Methyl Phenylacetate {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} { {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} { {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} { {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} { {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} { {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} { {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} { {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} { {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} { {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} { {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {L
PubChem Substance ID87574380
Merck Number7268
Reaxys-RN878795
Chemical Name Translation苯乙酸甲酯
Wiswesser Line Notation1OV1R
LabNetwork Molecule IDLN00193244
InChIInChI=1S/C9H10O2/c1-11-9(10)7-8-5-3-2-4-6-8/h2-6H,7H2,1H3
Canonical SMILESO=C(OC)CC1=CC=CC=C1
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分类

  • {Chemicalbook} 食品添加剂: 食用香料(增香剂): 天然等同香料和人造香
  • {SNA} Alphabetical Listings, Certified Food Grade Products, Flavors and Fragrances, Halal Certified Products, I-N, Kosher Certified Products, L-M, M-N
  • {uni_hamburg} no charge; carbocycle; aromatic; 6RingOnly; 6ring; ester; 1fragment
  • {SNA} Alphabetical Listings, Certified Food Grade Products, Flavors and Fragrances, Halal Certified Products, I - N, I-N, Kosher Certified Products, L-M, M-N
  • {SNA} Alphabetical Listings, Certified Food Grade Products,
  • {SNA} Building Blocks, C8 to C9, Carbonyl Compounds, Chemical Synthesis, Esters, Organic Building Blocks

产品应用

  • 用于有机合成和药物阿托品、山莨菪碱(合成法)的制造。

相关文献及参考

  • Merck:14,7268 Beilstein:9,434
  • Short: II/27B
  • Merck:14,7268
  • Short: III/38B

安全信息

Signal word Warning
GHS Symbol
WGK Germany2
Safety Statements
Risk Statements
  • R21 Harmful in contact with skin 与皮肤接触有害
  • R36/37/38 Irritating to eyes, respiratory system and skin 对眼睛、呼吸系统和皮肤有刺激性
Precautionary statements
  • P260 Do not breathe dust/fume/gas/mist/vapours/spray. 不要吸入粉尘/烟/气体/烟雾/蒸汽/喷雾。
  • P262 Do not get in eyes, on skin, or on clothing. 不要接触眼睛,皮肤或衣服。
  • P312 Call a POISON CENTER or doctor/physician if you feel unwell. 如果你感觉不适,呼叫解毒中心或医生/医师。
  • P332+P313
RTECSAJ3175000
Personal Protective Equipment Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US) Eyeshields, Gloves, half-mask respirator (EU), half-mask respirator (US), multi-purpose combination respirator cartridge (US)
Hazard Codes Xn
Hazard statements
  • H303+H313
TYPE OF TEST            : LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE       : Administration onto the skin
SPECIES OBSERVED        : Rodent - rabbit
DOSE/DURATION           : 2400 mg/kg
TOXIC EFFECTS :
   Details of toxic effects not reported other than lethal dose value
REFERENCE :
   FCTXAV Food and Cosmetics Toxicology.  (London, UK)  V.1-19, 1963-81.  For
   publisher information, see FCTOD7.  Volume(issue)/page/year: 12,941,1974

TYPE OF TEST            : LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE       : Oral
SPECIES OBSERVED        : Rodent - rat
DOSE/DURATION           : 2550 mg/kg
TOXIC EFFECTS :
   Details of toxic effects not reported other than lethal dose value
REFERENCE :
   FCTXAV Food and Cosmetics Toxicology.  (London, UK)  V.1-19, 1963-81.  For
   publisher information, see FCTOD7.  Volume(issue)/page/year: 12,941,1974

Storage condition 2-8°C {LY} 2-8°C {} {LY} 2-8°C {} {} {LY} 2-8°C {} {} {} {LY} 2-8°C {} {} {} {} {LY} 2-8°C {} {} {} {} {} {LY} 2-8°C {} {} {} {} {} {} {LY} 2-8°C {} {} {} {} {} {} {} {LY} 2-8°C {} {} {} {} {} {} {} {} {LY} 2-8°C {} {} {} {} {} {} {} {} {} {LY} 2-8°C {} {} {} {} {} {} {} {} {} {} {LY} 2-8°C

其他信息

  • 使用限量:FEMA(mg/kg):软饮料3.9;冷饮2.5;糖果13;
  • 毒性:ADI尚未规定(FAO/WHO,1994)。 LD502550 mg/kg(大鼠,经口)。
  • Sigma Aldrich:101-41-7(sigmaaldrich)
  • 含量分析:按酯测定法(OT-18)中的方法一测定。所取试样量为1 g。计算中的当量因子(e)取75.09。 或按气相色谱法(GT-10-4)中用非极性柱方法测定。
  • TCI Shanghai:苯乙酸甲酯 Methy
  • 用途一:用作香料,用于配制蜂蜜、巧克力、烟草等型香精
  • 用途四:用于有机合成和药物阿托品、山莨菪碱(合成法)的制造。
  • Acros Organics:苯乙酸甲酯 Methyl phenylacetate, 99+%(101-41-7)
  • 用途二:香料。主要用以配制蜂蜜、巧克力和烟草等型香精。
  • 图谱信息:苯乙酸甲酯(101-41-7)核磁图( 1 HNMR) 苯乙酸甲酯(101-41-7)Raman
  • 用途三:苯乙酸甲酯具有蜂蜜般甜味并稍带麝香香气,常用于调制花香型香精,如用于玫瑰、野蔷薇等香精,用于烟草和肥皂。该品也用于有机合成和药物阿托品、山莨菪碱(合成法)的制造。
  • MSDS 信息:Methyl phenylacetate(101-41-7).msds
  • MOL 文件:101-41-7.mol
  • 苯乙酸甲酯价格(试剂级):更新日期 产品编号 产品名称 包装 价格 2014/06/02 P0125 苯乙酸甲酯 Methyl Phenylacetate 25ML 137元 2014/06/02 P0125 苯乙酸甲酯 Methyl Phenylacetate 500ML 461元 2010/06/21 148440050 苯乙酸甲酯 Methyl phenylacetate 99+% 5 ML 150元
  • 使用限量:FEMA(mg/kg):软饮料3.9;冷饮2.5;糖果13;焙烤食品12;布丁类0.10;胶姆糖11;糖浆37。 适度为限(FDA§172.515,2000)。
  • FEMA:273
  • 参考质量标准:FCC,1996 含量 ≥98.0% 折射率(n D 20 ) 1.503~1.509 相对密度(d 25 25 ) 1.061~1.067 酸值(OT-4) ≤1.0 氯化物试验(OT-13) 阴性 醇中溶解度 lml溶于6mL 60%乙醇
  • 下游产品:2-苯基丙二酰胺 --> {2-[6-(2-氯苯氧基)-5-氟嘧啶-4-基氧]苯基}(5,6-二氢-1,4,2-二噁嗪-3-基)甲酮O-甲基肟 --> Α-甲酰基苯乙酸8-(1-甲基乙基)-8-氮杂双环[3.2.1]辛酯 --> 托品酸 --> Α-(羟甲基)苯乙酸8-(1-甲基乙基)-8-氮杂双环[3.2.1]辛-3-基酯 --> Α-甲酰基苯乙酸甲酯
  • 方法二:由苯乙腈经水解酯化而得。将甲醇入干燥的搪玻璃反应锅,搅拌冷却至30℃以下,滴加硫酸,加完后升温至90℃,开始滴加苯乙腈,温度控制在95℃左右,在1.5h加完。在95-100℃反应6h后,冷却至40℃以下,加入相当于反应液0.6倍左右的水稀释。静置分出酸水,加入碳酸钠饱和溶液进行中和、洗涤,弃去水层。用无水氯化钙脱水,在减压下分馏,即得苯乙酸甲酯,收率80%。另一种制法是将氯化苄、无水甲醇和水在回流下通氯化氢至饱和,放置2-3h,加热1h也可生成该品。
  • 食品添加剂最大允许使用量最大允许残留量标准:添加剂中文名称 允许使用该种添加剂的食品中文名称 添加剂功能 最大允许使用量(g/kg) 最大允许残留量(g/kg) 苯乙酸甲酯 食品 食品用香料 用于配制香精的各香料成分不得超过在GB 2760中的最大允许使用量和最大允许残留量
  • 海关编码:29163500
  • {Chemicalbo
  • TCI Shanghai:苯乙酸甲酯 Methyl Phenylacetate,>;99.0%(GC)(101-41-7)

系列性分类


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