alpha-Methylhydrocinnamic acid (HCID 99862)

개요

2-methyl-3-phenylpropanoic acid has been reported in Aloe africana with data available.

이름 및 식별자

우선 이름: alpha-Methylhydrocinnamic acid
IUPAC: 2-methyl-3-phenylpropanoic acid
영어명: 2-Benzylpropionic acid
분자식: C10H12O2
분자량: 164.2

이름 및 동의어

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

이름 더 보기

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

데이터베이스 식별자

CAS: 1009-67-2
PubChem CID: 99862
ChEMBL: CHEMBL1741113
UNII: HF5Q3W2PVC
EC Number: 627-795-2
Nikkaji: J402.992E

물성

구조 계산 물성

XLogP: 2.1
극성 표면적: 37.3 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 2
회전 가능 결합 수: 3
무거운 원자 수: 12
형식 전하: 0
복잡도: 148

물리화학적 성질

녹는점: 39 · 39-41 °C(lit.)
끓는 점: 167 · 167-168 °C23 mm Hg(lit.)
밀도: 1.065 g/mL · 1.065 g/mL at 25 °C(lit.)
굴절률: 1.5155 · 1.5155 (estimate)
인화점: 230 °F · >230 °F
저장 조건: Store at room temperature
물리적 상태: 결정질 분말 또는 결정
산도 계수 (pKa): 4.69 · 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

GHS Classification · 4건

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.

유해성 정보

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

안전 데이터

wgk: 3
HS 번호: 29163900
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야 · 1건

일반 설명α-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.