3-Phenylbutanoic Acid 3-苯基丁酸

CAS 4593-90-2 MFCD00002725

化学结构图

4593-90-2
SMILES: CC(CC(=O)O)c1ccccc1

化学属性

Mol. FormulaC10H12O2
Mol. Weight164.20
Boiling Point170-172 °C at 20 mmHg
Density1.515 g/mL at 25 °C(lit.)
Melting Point35-38 °C
Flash Point>110°(230°F)
TSCANo

别名和识别编码

Chemical Name3-Phenylbutanoic Acid
CAS Number4593-90-2
Alfabeta NamePHENYLBUTYRICACID 3-
MDL NumberMFCD00002725
Synonym 3-Phenylbutyric acid {LY} 3-Phenylbutyric acid {} {LY} 3-Phenylbutyric acid {} {} {LY} 3-Phenylbutyric acid {} {} {} {LY} 3-Phenylbutyric acid {} {} {} {} {LY} 3-Phenylbutyric acid {} {} {} {} {} {LY} 3-Phenylbutyric acid {} {} {} {} {} {} {} {} {} {} {} {} {LY} 3-Phenylbutyric acid {} {} {} {} {} {} {} {LY} 3-Phenylbutyric acid {} {} {} {} {} {} {} {} {LY} 3-Phenylbutyric acid {} {} {} {} {} {} {} {} {} {LY} 3-Phenylbutyric acid {} {} {} {} {} {} {} {} {} {} {LY} 3-Phenylbutyric acid {} {} {} {} {} {} {} {} {} {} {} {LY} 3-Phenylbutyric acid {} {} {} {} {} {} {} {} {} {} {} {} { {} {} {} {} {} {} {} {} {} {} {} {} {LY} 3-Phenylbutyric acid {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} 3-Phenylbutyric acid {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} 3-Phenylbutyric acid {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} 3-Phenylbutyric acid {} {} {} {} {} {} {} {} {} {} {} {}
Beilstein Registry Number2044322
PubChem Substance ID20724
EC Number224-987-4
Chemical Name Translation3-苯基丁酸
InChIKeyZZEWMYILWXCRHZ-UHFFFAOYSA-N
LabNetwork Molecule IDLN00239319
InChIInChI=1S/C10H12O2/c1-8(7-10(11)12)9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,11,12)
Canonical SMILESO=C(O)CC(C)C1=CC=CC=C1
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分类

  • Building Blocks, C10, Carbonyl Compounds, Carboxylic Acids, Chemical Synthesis, Organic Building Blocks
  • {SNA} Building Blocks, C10, Carbonyl Compounds, Carboxylic Acids, Chemical Synthesis, Organic Building Blocks
  • {SA} Building Blocks, C10, Carbonyl Compounds, Carboxylic Acids, Chemical Synthesis, Organic Building Blocks

相关文献及参考

  • [2]. Sariaslani FS, et al. Degradation of 3-phenylbutyric acid by Pseudomonas sp. J Bacteriol. 1982 Oct;152(1):411-21.
  • Beil. 9 ,IV,1813
  • Corp MSDS 1 (2), 2766:D / FT-IR 2 (2), 2579:A / FT-IR 1 (2), 140:D / FT-NMR 1 (2), 988:A / IR-Spectra (3), 931:H / IR-Spectra (2), 815:G / NMR-Reference 2 (2), 137:C / RegBook 1 (2), 1743:I / Structure Index 1 , 278:C:5 / Vapor Phase 3 , 1317:C
  • [1]. Simoni S, et al. Enantioselective Metabolism of Chiral 3-Phenylbutyric Acid, an Intermediate of Linear Alkylbenzene Degradation, by Rhodococcus rhodochrous PB1. Appl Environ Microbiol. 1996 Mar;62(3):749-55.
  • [1]. Simoni S, et al. Enantioselective Metabolism of Chiral 3-Phenylbutyric Acid, an Intermediate of Linear Alkylbenzene Degradation, by Rhodococcus rhodochrous PB1. Appl Environ Microbiol. 1996 Mar;62(3):749-55.
  • [2]. Sariaslani FS, et al. Degradation of 3-phenylbutyric acid by Pseudomonas sp. J Bacteriol. 1982 Oct;152(1):

安全信息

Warnings IRRITANT
WGK Germany3
Personal Protective Equipment Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
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；
  • S37 Wear suitable gloves 戴适当手套；
  • 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；
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
Packing GroupIII
Hazard Codes Xi
Hazard Class4.1
UN Number 1325
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

  • MOL 文件:4593-90-2.mol
  • 图谱信息:(+/-)-3-苯基丁酸(4593-90-2)质谱(MS) (+/-)-3-苯基丁酸(4593-90-2)红外图谱(IR1) (+/-)-3-苯基丁酸(4593-90-2)红外图谱(IR2) (+/-)-3-苯基丁酸(4593-90-2)核磁图( 13 CNMR) (+/-)-3-苯基丁酸(4593-90-2)红外图谱(IR3) (+/-)-3-苯基丁酸(4593-90-2)核磁图( 1 HNMR)
  • (+/-)-3-苯基丁酸价格(试剂级):更新日期 产品编号 产品名称 包装 价格 2010/05/25 L08078 3-苯基丁酸, 98% 3-Phenylbutyric acid, 98% 5g 412元 2010/05/25 L08078 3-苯基丁酸, 98% 3-Phenylbutyric acid, 98% 25g 1366元
  • Sigma Aldrich:4593-90-2(sigmaaldrich)
  • 上游原料:盐酸 --> 四氢呋喃 --> 正丁基锂 --> 溴苯 --> 巴豆酸
  • Alfa Aesar:3-苯基丁酸,98% 3-Phenylbutyric acid, 98%(4593-90-2)

系列性分类

  1. Chemical Synthesis 化学合成
  2. Synthetic Reagents 合成试剂
  3. Organic Acids - Synthetic Reagents
  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
  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. C10 - Carboxylic Acids
  1. Medical Research Areas
  2. Metabolism
  3. Endogenous Metabolite  (内源性代谢物)

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