2-ベンジルプロパン酸
alpha-Methylhydrocinnamic acid
基本情報
- CAS
1009-67-2- 標準SMILES
CC(Cc1ccccc1)C(=O)O- InChIKey
MCIIDRLDHRQKPH-UHFFFAOYSA-N- 分子式
- C10H12O2
- 平均分子量
- 164.2 g/mol
概要
2-methyl-3-phenylpropanoic acid has been reported in Aloe africana with data available.
名称と識別子
- 優先名称
- alpha-Methylhydrocinnamic acid
- IUPAC
- 2-methyl-3-phenylpropanoic acid
- 現地名
- 2-ベンジルプロパン酸
- 英語名
- 2-Benzylpropionic acid
- 分子式
- C10H12O2
- 分子量
- 164.2
名称と別名
alpha-Methylhydrocinnamic acidRefChem:4754102-Methyl-3-phenylpropanoic acid1009-67-22-Benzylpropionic acidMFCD001923012-Methyl-3-phenylpropionic acidBenzenepropanoic acid, alpha-methyl-HF5Q3W2PVCNSC-243716alpha-Methyl-hydrocinnamic acid2-methyl-3-phenyl-propionic acid
名称をさらに表示
α-メチルベンゼンプロピオン酸2-メチル-3-フェニルプロパン酸2-ベンジルプロパン酸2-ベンジルプロピオン酸2-メチル-3-フェニルプロピオン酸Α-メチルヒドロけい皮酸Α‐メチルヒドロけい皮酸α-メチルベンゼンプロパン酸3-フェニル-2-メチルプロパン酸α-メチルジヒドロけい皮酸2-Benzylpropionicacida-Methylhydrocinnamica-Methylhydrocinnamic acidα-methylhydrocinnamic acidα-Methylhydrocinnamic acida-Methyldihydrocinnamic acidα-Methylbenzenepropionic acid
Benzenepropanoic acid, .alpha.-methyl-2-Benzylpropanoic acid|A-Methylhydrocinnamic acid2-methyl-3-phenyl-propanoic acidBenzenepropanoic acid, |A-methyl-2-Benzylpropionic aNSC 243716UNII-HF5Q3W2PVC
データベース識別子
- CAS
1009-67-2- PubChem CID
- 99862
- ChEMBL
CHEMBL1741113- UNII
- HF5Q3W2PVC
- EC Number
- 627-795-2
- Nikkaji
- J402.992E
物性
構造計算による物性
- XLogP
- 2.1
- 極性表面積
- 37.3 Ų
- 水素結合供与体数
- 1
- 水素結合受容体数
- 2
- 回転可能結合数
- 3
- 重原子数
- 12
- 形式電荷
- 0
- 複雑度
- 148
物理化学的性質
- 融点
- 39 · 39-41 °C(lit.)
- 沸点
- 167 · 167-168 °C23 mm Hg(lit.)
- 比重(密度)
- 1.065 g/mL · 1.065 g/mL at 25 °C(lit.)
- 屈折率
- 1.5155 · 1.5155 (estimate)
- 闪点
- 230 °F · >230 °F
- 貯蔵温度
- Store at room temperature
- 外見
- 結晶性粉末または結晶
- 酸解離定数(Pka)
- 4.69 · 4.69±0.10(Predicted)
- 色
- 白色～淡黄色
- 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
化学的性質
化学的特性white to light yellow crystalline powder or
安全と法規制
安全情報は参考情報です。供給元の安全データシート（SDS）、適用法令、専門家による評価に代わるものではありません。
GHS分類
GHS Classification
Warning
H315 (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.
危険有害性情報
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
安全データ
- wgk
- 3
- hs_code
- 29163900
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 26-36
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- ストレージクラス
- 11 - Combustible Solids
化学と産業
応用分野
一般的な説明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.
上流・下流製品情報
上流原料
関連反応
19 件
化合物ノート
読み込み中…