3-Phenylpropanoic acid 3-苯丙酸

CAS 501-52-0 MFCD00002771

化学结构图

501-52-0
SMILES: O=C(O)CCC1CCCCC1

化学属性

Mol. FormulaC9H10O2
Mol. Weight150.17
Density1.071 g/mL at 25 °C(lit.)
Boiling Point280°C at 760 mmHg
Melting Point45-48°C
Flash Point113°C
TSCAYes
Appearance 白色棱状结晶。熔点48.5℃,沸点280℃,125-129℃(0.8kPa),相对密度1.071。易溶于热水、醇、苯、氯仿、醚、冰醋酸、石油醚和二硫化碳,微溶于冷水。能随水蒸气挥发。
SolubilitySoluble in ethanol (50 mg/ml), water (partly ), chloroform, alcohol, and benzene.

别名和识别编码

Chemical Name3-Phenylpropanoic acid
CAS Number501-52-0
Synonym Hydrocinnamic acid {LY} Hydrocinnamic acid {} {LY} Hydrocinnamic acid {} {} {LY} Hydrocinnamic acid {} {} {} {LY} Hydrocinnamic acid {} {} {} {} {LY} Hydrocinnamic acid {} {} {} {} {} {LY} Hydrocinnamic acid {} {} {} {} {} {} {LY} Hydrocinnamic acid {} {} {} {} {} {} {} {LY} Hydrocinnamic acid {} {} {} {} {} {} {} {} {LY} Hydrocinnamic acid {} {} {} {} {} {} {} {} {} {LY} Hydrocinnamic acid {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} Hydrocinnamic acid {} {} {} {} {} {} {} {} {} {} {} {LY} Hydrocinnamic acid {} {} {} {} {} {} {} {} {} {} {} {} {LY} Hydrocinnamic acid {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} Hydrocinnamic acid {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} Hydrocinnamic acid {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} Hydrocinnamic acid {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} Hydrocinnamic acid {} {} {} {} {}
Beilstein Registry Number9,508
PubChem Substance ID87570616
EC Number207-924-5
MDL NumberMFCD00002771
Reaxys-RN907515
Merck Number4784
Chemical Name Translation3-苯丙酸
LabNetwork Molecule IDLN00196549
InChIInChI=1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11)
Canonical SMILESO=C(O)CCC1=CC=CC=C1
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分类

  • Aloe Vera, Building Blocks, C9, Carbonyl Compounds, Carboxylic Acids, Chemical Synthesis, Nutrition Research, Organic Building Blocks, Phytochemicals by Plant (Food/Spice/Herb)
  • {SNA} Alphabetical Listings, Flavors and Fragrances, Halal Certified Products, Kosher Certified Products, O-P, O-Z
  • {SNA} Aloe Vera, Building Blocks, C9, Carbonyl Compounds, Carboxylic Acids, Cell Biology, Chemical Synthesis, Nutrition Research, Organic Building Blocks, Phytochemicals by Plant (Fo
  • {uni_hamburg} no charge; carbocycle; aromatic; 6RingOnly; 6ring; carboxylic acid; 1fragment

产品应用

  • Hydrocinnamic acid was used in the synthesis of three medium-chain acyl-Coenzyme A′s i.e. 3-phenylpropionyl-CoA from mixed anhydrides of fatty acids.

相关文献及参考

  • For the abnormal reaction with thionyl chloride leading to a benzo[b]thiophene derivative, see trans-Cinnamic acid, A13538.
  • Free radical oxidative cyclization with ɑß-unsaturated nitriles, ketones and esters gives tetrahydronaphthalene derivatives: Tetrahedron Lett., 36, 4307 (1995). For reaction scheme, see Acryl­onitrile, A13058.
  • McDonagh, K., et al.: J. Biol. Chem., 266, 11965 (1991),
  • Merck: 14,4784
  • Merck: 14,4784 Beilstein:9,508
  • Migliaccio, A., et al.: Blood, 76, 1150 (1990),
  • Short: II/3
  • Short: IV/18B
  • [1]. Tang CS, et al. Collection and Identification of Allelopathic Compounds from the Undisturbed Root System of Bigalta Limpograss (Hemarthria altissima). Plant Physiol. 1982 Jan;69(1):155-60.

安全信息

WGK Germany3
RTECSDA8600000
Personal Protective Equipment Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
Signal word Warning
GHS Symbol
Safety Statements
  • 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;
  • S36/37/39 Wear suitable protective clothing, gloves and eye/face protection 穿戴适当的防护服、手套和眼睛/面保护;
  • S37/39 Wear suitable gloves and eye/face protection 穿戴适当的手套和眼睛/面保护;
  • S22 Do not breathe dust 不要吸入粉尘;
  • S24/25 Avoid contact with skin and eyes 避免皮肤和眼睛接触;
  • S37 Wear suitable gloves 戴适当手套;
Risk Statements
  • 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
  • P261 Avoid breathing dust/fume/gas/mist/vapours/spray. 避免吸入粉尘/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。
  • P264 Wash hands thoroughly after handling. 处理后要彻底洗净双手。
  • P280 Wear protective gloves/protective clothing/eye protection/face protection. 戴防护手套/防护服/眼睛的保护物/面部保护物。
  • P302+P352+P332+P313+P362+P364
  • P305+P351+P338
  • P305+P351+P338+P337+P313
  • P332+P313
  • P362 Take off contaminated clothing and wash before reuse. 脱掉污染的衣服,清洗后方可重新使用
Hazard statements
  • H315 Causes skin irritation 会刺激皮肤
Hazard Codes Xi
TYPE OF TEST            : LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE       : Intraperitoneal
SPECIES OBSERVED        : Rodent - mouse
DOSE/DURATION           : 1202 mg/kg
TOXIC EFFECTS :
   Details of toxic effects not reported other than lethal dose value
REFERENCE :
   YKKZAJ Yakugaku Zasshi.  Journal of Pharmacy.  (Nippon Yakugakkai, 2-12-15
   Shibuya, Shibuya-ku, Tokyo 150, Japan)  No.1-    1881-
   Volume(issue)/page/year: 104,793,1984

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 {} {} {} {} {} {} {} {} {} {} {} {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

  • 氢化肉桂酸价格(试剂级):更新日期 产品编号 产品名称 包装 价格 2011/08/23 30145624 3-苯丙酸;氢化桂皮酸; 氢化肉桂酸; β-苯丙酸; 苄基乙酸 25g 35元 2011/04/16 H0183 3-苯基丙酸 3-Phenylpropionic Acid 25G 175元 2011/04/16 H0183 3-苯基丙酸 3-Phenylpropionic Acid 500G 1660元
  • 海关编码:29163900
  • FEMA:2889
  • 检测方法:HPLC,NMR
  • Acros Organics:3-苯基丙酸 Hydrocinnamic acid, 99%(501-52-0)
  • Alfa Aesar:3-苯基丙酸,99% 3-Phenylpropionic acid, 99%(501-52-0)
  • 用途一:用作医药中间体,也用于有机合成
  • 用途二:用作香料固定剂
  • TCI Shanghai:3-苯基丙酸 3-Phenylpropionic Acid,>;98.0%(GC)(T)(501-52-0)
  • 方法一:以肉桂酸为原料,可按下述两种方法操作制得3-苯丙酸。(1)将肉桂酸与80-90℃的氢氧化钠溶液混合使成钠盐,向溶液添加雷尼镍后,缓缓滴加水合肼。冷至20℃,加盐酸至pH=1,即析出3-苯丙酸。(2)在搅拌下,将2.5%的钠汞齐慢慢加入肉桂酸与氢氧化钠溶液的混合物中,肉桂酸被产生的新生氢还原为苯丙酸。将反应混合物盐酸酸化,苯丙酸即呈油状物析出,并很快固化,用热水重结晶,即得成品。
  • 上游原料:镍 --> 钠汞齐
  • 图谱信息:氢化肉桂酸(501-52-0)红外图谱(IR2) 氢化肉桂酸(501-52-0)核磁图( 1 HNMR) 氢化肉桂酸(501-52-0)核磁图( 13 CNMR) 氢化肉桂酸(501-52-0)质谱(MS) 氢化肉桂酸(501-52-0)红外图谱(IR1)
  • Sigma Aldrich:501-52-0(sigmaaldrich)
  • MOL 文件:501-52-0.mol
  • 参考质量标准:FAO/WHO,2000 含量(GT-10-4) ≥97%(滴定法≥98%) 熔点 ≥43℃
  • 使用限量:FEMA(mg/kg):饮料0.02~1.0;冷饮0.48~1.0;糖果0.80~4.0;焙烤制品17.0;凝胶、布丁,1.2;乳制品2.0;顶端料1.0。 FDA,§172.515(2000):适量为限。
  • 用途三:该品是香料的定香剂。
  • 水中溶解度:0.5% ,更溶于热水 ,溶于冰醋酸、醇、苯、醚、氯仿、石油醚和二硫化碳。
  • 下游产品:碘番酸
  • 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) 3-苯丙酸 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
  • MSDS 信息:beta-Phenylpropionic acid(501-52-0).msds

系列性分类


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