3-Phenylbutanoic Acid 3-苯基丁酸
CAS 4593-90-2 MFCD00002725
化学结构图
SMILES: CC(CC(=O)O)c1ccccc1
化学属性
| Mol. Formula | C10H12O2 |
|---|---|
| Mol. Weight | 164.20 |
| Boiling Point | 170-172 °C at 20 mmHg |
| Density | 1.515 g/mL at 25 °C(lit.) |
| Melting Point | 35-38 °C |
| Flash Point | >110°(230°F) |
| TSCA | No |
别名和识别编码
| Chemical Name | 3-Phenylbutanoic Acid |
|---|---|
| CAS Number | 4593-90-2 |
| Alfabeta Name | PHENYLBUTYRICACID 3- |
| MDL Number | MFCD00002725 |
| 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 Number | 2044322 |
| PubChem Substance ID | 20724 |
| EC Number | 224-987-4 |
| Chemical Name Translation | 3-苯基丁酸 |
| InChIKey | ZZEWMYILWXCRHZ-UHFFFAOYSA-N |
| LabNetwork Molecule ID | LN00239319 |
| InChI | InChI=1S/C10H12O2/c1-8(7-10(11)12)9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,11,12) |
| Canonical SMILES | O=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
- 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；
- R36/37/38 Irritating to eyes, respiratory system and skin 对眼睛、呼吸系统和皮肤有刺激性
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)
