alpha-Methylhydrocinnamic acid
2-Methyl-3-phenylpropanoic acid · 2-Methyl-3-phenylpropionic acid · 2-Benzylpropionicacid · a-Methylhydrocinnamic · 2-Benzylpropanoic acid · a-Methylhydrocinnamic acid · α-methylhydrocinnamic acid · a-Methyldihydrocinnamic acid
식별자 및 물리적 특성
| CAS No. | 1009-67-2 |
|---|---|
| 분자식 | C10H12O2 |
| 평균 분자량 | 164.2 g/mol |
| SMILES | CC(Cc1ccccc1)C(=O)O |
| InChIKey | MCIIDRLDHRQKPH-UHFFFAOYSA-N |
| PubChem CID | 99862 |
| ChEMBL | CHEMBL1741113 |
| EC No. | 627-795-2 |
화학 및 물리적 성질
| XLogP | 2.1 |
|---|---|
| 극성 표면적 | 37.3 |
| 수소 결합 공여자 수 | 1 |
| 수소 결합 수용자 수 | 2 |
| 회전 가능 결합 수 | 3 |
| 무거운 원자 수 | 12 |
| 형식 전하 | 0 |
| 복잡도 | 148 |
| 녹는점 | 39-41 °C(lit.) |
| 끓는 점 | 167-168 °C23 mm Hg(lit.) |
| 밀도 | 1.065 g/mL at 25 °C(lit.) |
| 굴절률 | 1.5155 (estimate) |
| 인화점 | >230 °F |
| 저장 조건 | Store at room temperature |
| 물리적 상태 | 결정질 분말 또는 결정 |
| pKa(산도 계수) | 4.69±0.10(Predicted) |
| 색상 | 흰색에서 밝은 노란색 |
| InChI | InChI=1S/C10H12O2/c1-8(10(11)12)7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,11,12) |
| InChIKey | MCIIDRLDHRQKPH-UHFFFAOYSA-N |
| SMILES | C1(=CC=CC=C1)CC(C)C(=O)O |
화학적 성질
white to light yellow crystalline powder or
안전 및 규제
| GHS 분류 | WarningH315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| 수질 위해 등급(WGK) | 3 |
| 관세 코드 | 29163900 |
| 위험 문구(R) | 36/37/38 |
| 위험 표시 | Xi |
| 안전 문구(S) | 26-36 |
| 위험 등급 | Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
| 저장 분류 | 11 - Combustible Solids |
용도
일반 설명
α-Methylhydrocinnamic acid (2-methyl-3-phenylpropionic acid, 2-benzylpropionic acid) is a cinnamic acid derivative. Its synthesis by the asymmetric hydrogenation of α-methylcinnamic acid has been reported. α-Methylhydrocinnamic acid, a short chain fatty acid derivative (SCFAD), has been reported to correct the cystic fibrosis transmembrane conductance regulator (ΔF508-CFTR) defect. Conformational studies of 2-methyl-3-phenylpropionic acid has been investigated by NMR spectroscopy. The enantiomers of 2-benzylpropionic acid has been reported to be synthesized using a lipase-catalyzed resolution. (S) (+)-2-methyl-3-phenylpropionic acid participates in the synthesis of optically active (R)-5-methyl-6-phenylhexanoyl azide. L-2-Methyl-3.phenylpropionic acid has been reported to be an inhibitor of carboxypeptidase A. Polymer-supported “Evans” oxazolidinone mediated solid phase asymmetric has been employed in the synthesis of (S)-2-methyl-3-phenylpropionic acid.