alpha-Methylhydrocinnamic acid
기본 정보
- CAS
1009-67-2- 표준 SMILES
CC(Cc1ccccc1)C(=O)O- InChIKey
MCIIDRLDHRQKPH-UHFFFAOYSA-N- 분자식
- C10H12O2
- 평균 분자량
- 164.2 g/mol
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 Ų
- 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
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
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.
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
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.
상·하류 제품 정보
상류 원료
관련 반응
19건
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