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기본 정보
- CAS
102-37-4- 표준 SMILES
CCOC(=O)/C=C/c1ccc(O)c(O)c1- InChIKey
WDKYDMULARNCIS-GQCTYLIASA-N- 분자식
- C11H12O4
- 평균 분자량
- 208.21 g/mol
- 단동위원소 질량
- 208.07355886
이름 및 식별자
- 우선 이름
- Ethyl Caffeate
- IUPAC
- ethyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
- 영어명
- Ethyl 3,4-dihydroxycinnamate
- 분자식
- C11H12O4
- 분자량
- 208.21
이름 및 동의어
Ethyl caffeate102-37-4ethyl trans-caffeateEthyl 3,4-dihydroxycinnamateCaffeic acid ethyl esterethyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate76GBB1JU5YCHEBI:132714DTXSID70876375RefChem:596426DTXCID801014480108-430-1
이름 더 보기
Zinc01614326ethyl (E)-caffeateEthyl trans-caffeate-RME-Caffeic acid ethyl esterEthyl-3,4-dihydroxycinnamteEthyl trans-caffeate (Standard)Ethyl 3,4-dihydroxycinnamate,97%
66648-50-8Ethyl 3-(3,4-dihydroxyphenyl)acrylate(E)-Ethyl Dihydroxycinnamate(E)-ethyl caffeate4gqqEthyl (2e)-3-(3,4-Dihydroxyphenyl)prop-2-Enoate(E)-ethyl 3-(3,4-dihydroxyphenyl)acrylateCHEMBL17347
데이터베이스 식별자
- CAS
102-37-4、66648-50-8- PubChem CID
- 5317238
- DTXSID
DTXSID70876375- ChEMBL
CHEMBL17347- ChEBI
CHEBI:132714- UNII
- 76GBB1JU5Y
- EC Number
- 108-430-1、676-772-3
- Nikkaji
- J275.522J、J415.776A
물성
구조 계산 물성보충 중
- XLogP
- 2.6
- 극성 표면적
- 66.8 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 4
- 회전 가능 결합 수
- 4
- 무거운 원자 수
- 15
- 형식 전하
- 0
- 복잡도
- 237
실험 및 물리화학적 성질
Kovats Retention Index2066
물리화학적 성질
- 녹는점
- 147 · 147~151℃
- 끓는 점
- 148 · 148-149 °C
- 밀도
- 1.271 · 1.271±0.06 g/cm3(Predicted)
- 저장 조건
- 2 · 2-8°C
- 산도 계수 (pKa)
- 8.71 · 8.71±0.18(Predicted)
- 물리적 상태
- 황백색에서 갈색 고체.
- 색상
- White to off-white
- 생물학적 소스
- plant
- 주요 응용
- 대사체학비타민, 기능성 식품 및 천연 제품
- InChI
- 1S/C11H12O4/c1-2-15-11(14)6-4-8-3-5-9(12)10(13)7-8/h3-7,12-13H,2H2,1H3/b6-4+
- InChIKey
- WDKYDMULARNCIS-GQCTYLIASA-N
- SMILES
- O(CC)C(=O)\C=C\c1cc(c(cc1)O)O
- LogP
- 2.418 · 2.418 (est)
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
Warning
H302 (20%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (80%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (80%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (80%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 5 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
유해성 정보
Hazard Classes and Categories
Acute Tox. 4 (20%)
Acute Tox. 4 (100%)
안전 데이터
- wgk
- WGK 3
- risk_code
- 36/37/38-22
- hazard_code
- Xn
- safety_code
- 26-36
- Hazard Classifications
- Acute Tox. 4 Oral
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
응용 분야
용도Ethyl 3,4-dihydroxycinnamate shows anti-inflammatory, immunomodulatory, and anti-carcinogenic properties. It is a potent and specific inhibitor of NF-κB and its downstream inflammatory mediators: NOS2 (inducible nitric oxide synthase; NOS; NOS II), Cox-2 (cyclooxygenase-2), and prostaglandin E2 (PGE2). Ethyl 3,4-Dihydroxycinnamate prevents DNA single-strand breaks caused by H2O2.
일반 설명This substance is a primary reference substance with assigned absolute purity (considering chromatographic purity, water, residual solvents, inorganic impurities). The exact value can be found on the certificate. Produced by PhytoLab GmbH & Co. KG
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