Ethyl Caffeate
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Grundinformationen
- CAS
102-37-4- Standard-SMILES
CCOC(=O)/C=C/c1ccc(O)c(O)c1- InChIKey
WDKYDMULARNCIS-GQCTYLIASA-N- Summenformel
- C11H12O4
- Durchschnittliche Molmasse
- 208,21 g/mol
- Monoisotopische Masse
- 208,07355886
Namen und Bezeichner
- Bevorzugter Name
- Ethyl Caffeate
- IUPAC
- ethyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
- Englischer Name
- Ethyl 3,4-dihydroxycinnamate
- Summenformel
- C11H12O4
- Molmasse
- 208.21
Namen und Synonyme
Ethyl caffeate102-37-4ethyl trans-caffeateEthyl 3,4-dihydroxycinnamateCaffeic acid ethyl esterethyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate76GBB1JU5YCHEBI:132714DTXSID70876375RefChem:596426DTXCID801014480108-430-1
Weitere Namen anzeigen
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
Datenbank-Bezeichner
- 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
Eigenschaften
Berechnete StruktureigenschaftenWird ergänzt
- XLogP
- 2,6
- Polarare Oberfläche (TPSA)
- 66,8 Ų
- H-Brücken-Donoren
- 2
- H-Brücken-Akzeptoren
- 4
- Frei drehbare Bindungen
- 4
- Schwere Atome
- 15
- Formalladung
- 0
- Komplexität
- 237
Experimentelle und physikochemische Eigenschaften
Kovats Retention Index2066
Physikochemische Eigenschaften
- Schmelzpunkt
- 147 · 147~151℃
- Siedepunkt
- 148 · 148-149 °C
- Dichte
- 1.271 · 1.271±0.06 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- pka
- 8.71 · 8.71±0.18(Predicted)
- Aggregatzustand
- Off-white to brown solid.
- Farbe
- White to off-white
- Biologische Quelle
- plant
- Major Application
- metabolomicsvitamins, nutraceuticals, and natural products
- 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
Sicherheit und Regulatorisches
Sicherheitsangaben dienen nur zur Orientierung und ersetzen weder das Sicherheitsdatenblatt (SDB) des Lieferanten noch geltende Vorschriften oder eine fachliche Bewertung.
GHS-Klassifizierung
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.
Gefahrenhinweise
Hazard Classes and Categories
Acute Tox. 4 (20%)
Acute Tox. 4 (100%)
Sicherheitsdaten
- wgk
- WGK 3
- risk_code
- 36/37/38-22
- hazard_code
- Xn
- safety_code
- 26-36
- Speicherklasse
- 11 - Combustible Solids
- Hazard Classifications
- Acute Tox. 4 Oral
Chemie und Industrie
Anwendungen
VerwendenEthyl 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.
Anbieter62 Anbieter
南京世洲生物科技有限公司025-85560043 15850508050 · [email protected]
Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
成都彼样生物科技有限公司18108052721 · [email protected]
武汉众志诚生物技术有限公司13628624121 13628604890 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
浙江珲达生物科技有限公司0571-89903022 18679456698 · [email protected]
Aladdin Scientific[email protected]
湖北丹鼎医药科技有限公司18917019315（微信同号） 17701422019 · [email protected]
阿法埃莎（中国）化学有限公司400-6106006 · [email protected]
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