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

  1. Application Areas 应用领域分类
  2. Flavors and Fragrances 香精香料
  3. Halal Certified Products - Flavors and Fragrances
  1. Chemical Synthesis 化学合成
  2. Building Blocks 合成砌块
  3. Organic Building Blocks 有机砌块
  4. Carbonyl Compounds 羰基化合物
  5. Carboxylic Acids - Carbonyl Compounds
  6. C9 - Carboxylic Acids
  1. Chemical Synthesis 化学合成
  2. Building Blocks 合成砌块
  3. Organic Building Blocks 有机砌块
  4. Carbonyl Compounds 羰基化合物
  5. Aromatic acids
  1. Chemical Synthesis 化学合成
  2. Building Blocks 合成砌块
  3. Organic Building Blocks 有机砌块
  4. Carbonyl Compounds 羰基化合物
  5. Carboxylic Acids
  6. C8
  1. Medical Research Areas
  2. Metabolism
  3. Endogenous Metabolite  (内源性代谢物)

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