alpha-Methylhydrocinnamic acid (HCID 99862)

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 Å²
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

GHS分類

GHS Classification · 4 件

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 · 1 件

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.