Phenethyl Phenylacetate 苯乙酸-2-苯基乙酯

CAS 102-20-5 MFCD00022049

化学结构图

102-20-5
SMILES: O=C(Cc1ccccc1)OCCc1ccccc1

化学属性

Mol. FormulaC16H16O2
Mol. Weight240.30 g/mol
Refractive indexn20/D 1.55(lit.)
Boiling Point325
Density1.082
Melting Point28
Flash Point113 ºC
Appearance 26℃以下为白色结晶,26℃以上为无色至浅黄色液体。具有玫瑰、海仙花、蜂蜜样极甜的香气和甜的水果味。 不溶于水,溶于乙醇。
Solubility不溶于水,溶于乙醇。

别名和识别编码

Chemical NamePhenethyl Phenylacetate
MDL NumberMFCD00022049
CAS Number102-20-5
Synonym 2-PHENYLETHYL PHENYLACETATE 2-Phenylethyl Phenylacetate {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} { {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} { {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {}
PubChem Substance ID7601
EC Number203-013-1
Reaxys-RN2214383
Beilstein Registry Number2214383
Chemical Name Translation苯乙酸-2-苯基乙酯
Wiswesser Line NotationR2OV1R
InChIInChI=1S/C16H16O2/c17-16(13-15-9-5-2-6-10-15)18-12-11-14-7-3-1-4-8-14/h1-10H,11-13H2
LabNetwork Molecule IDLN00223424
Canonical SMILESO=C(CC1=CC=CC=C1)OCCC2=CC=CC=C2
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分类

  • {SNA} Alphabetical Listings, Certified Food Grade Products, Flavors and Fragrances, Halal Certified Products, Kosher Certified Products, O-P, O-Z
  • {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, Kosher Certified Products, N-P, O-P, O-Z
  • {SNA} Alphabetical Listings, Certified Food Grade Products, Flavors and Fragrances, Halal Certified Products, Kosher Certified Products, N-P, O - Z, O-P, O-Z

安全信息

GHS Symbol
WGK Germany2
Hazard statements
  • H315 Causes skin irritation 会刺激皮肤
  • H319 Causes serious eye irritation 严重刺激眼睛
Personal Protective Equipment Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
RTECSAJ3255000
Precautionary statements
Signal word
Hazard Codes Xi
Safety Statements
  • S36 Wear suitable protective clothing 穿戴适当的防护服;
  • S26 In case of contact with eyes, rinse immediately with plenty of water and seek medical advice 眼睛接触后,立即用大量水冲洗并征求医生意见;
Risk Statements
  • R36/38 Irritating to eyes and skin 对眼睛和皮肤有刺激性
TYPE OF TEST            : LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE       : Oral
SPECIES OBSERVED        : Rodent - guinea pig
DOSE/DURATION           : 3190 mg/kg
TOXIC EFFECTS :
   Details of toxic effects not reported other than lethal dose value
REFERENCE :
   VPITAR Voprosy Pitaniya.  Problems of Nutrition.  (V/O Mezhdunarodnaya
   Kniga, 113095 Moscow, USSR) V.1-10, 1932-41; V.11-    1952-
   Volume(issue)/page/year: 33(5),48,1974

TYPE OF TEST            : LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE       : Oral
SPECIES OBSERVED        : Rodent - mouse
DOSE/DURATION           : 3190 mg/kg
TOXIC EFFECTS :
   Details of toxic effects not reported other than lethal dose value
REFERENCE :
   VPITAR Voprosy Pitaniya.  Problems of Nutrition.  (V/O Mezhdunarodnaya
   Kniga, 113095 Moscow, USSR) V.1-10, 1932-41; V.11-    1952-
   Volume(issue)/page/year: 33(5),48,1974

TYPE OF TEST            : LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE       : Oral
SPECIES OBSERVED        : Rodent - rat
DOSE/DURATION           : 15 gm/kg
TOXIC EFFECTS :
   Behavioral - somnolence (general depressed activity)
REFERENCE :
   FCTXAV Food and Cosmetics Toxicology.  (London, UK)  V.1-19, 1963-81.  For
   publisher information, see FCTOD7.  Volume(issue)/page/year: 2,327,1964

其他信息

  • 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) 苯乙酸苯乙酯 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
  • 用途四:用作定香剂。配制蜂蜜、樱桃、杏仁等型香精。
  • 图谱信息:苯乙酸苯乙酯(102-20-5)红外图谱(IR1) 苯乙酸苯乙酯(102-20-5)核磁图( 1 HNMR) 苯乙酸苯乙酯(102-20-5)Raman光谱 苯乙酸苯乙酯(102-20-5)核磁图( 13 CNMR) 苯乙酸苯乙酯(102-20-5)质谱(MS)
  • FEMA:2866
  • 用途三:GB 2760--1996规定为允许使用的香料。主要用以配制蜂蜜、樱桃、杏仁等型香精。
  • Sigma Aldrich:102-20-5(sigmaaldrich)
  • 毒性:GRAS(FEMA)。 LD 50 3190mg/kg(小鼠,经口)。
  • TCI Shanghai:苯乙酸-2-苯基乙酯 Phenylacetic Acid 2-Phenylethyl Ester,>;97.0%(GC)(102-20-5)
  • MOL 文件:102-20-5.mol
  • 用途二:香气持久而稳定,用于玫瑰、风信子、水仙、黄水仙、紫丁香、铃兰、茉莉、甜豆花、菩提花、报春花或蜜香等香型中都很好。宜用于皂用香精。可作为花香、清香、膏香、木香、甜香、烟香和东方香型的定香剂,会赋予麝香香气。还常用于蜜香、杏仁等食用香精。
  • MSDS 信息:Phenethyl phenylacetate(102-20-5).msds
  • 苯乙酸苯乙酯价格(试剂级):更新日期 产品编号 产品名称 包装 价格 2014/06/02 P0126 苯乙酸2-苯基乙酯 2-Phenylethyl Phenylacetate 25G 215元
  • 含量分析:按酯测定法(OT-18)中的方法一测定。所取试样量为1.5g。计算中的当量因子(e)取102.2。 或按气相色谱法(GT-10-4)中用非极性柱方法测定。
  • 参考质量标准:FCC,1997 含量 ≥98.0% 折射率(n D 20 ) 1.148~1.552 相对密度(d 25 25 ) 1.079~1.082 凝固点 ≥26 0℃ 酸值(OT-4) ≤1.0 醇中溶解度 lml溶于4mL 90%乙醇,澄明
  • 用途一:用作定香剂,用于配制蜂蜜、樱桃、杏仁等型香精
  • 上游原料:苯乙醇 --> 苯乙酸
  • 使用限量:FEMA(mg/kg):软饮料2.3;冷饮4.2;糖果4.8;焙烤食品5.3;马拉斯金樱桃10。 适度为限(FDA§172.515,1994)。
  • 方法一:由苯乙酸与苯乙醇在硫酸存在下酯化而成;亦可在氯化氢气体存在下直接酯化而得。

系列性分类


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