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Ethyl-3,4-dihydroxybenzoat
ETHYL PROTOCATECHUATE · PROTOCATECHUIC ACID ETHYL ESTER · 3,4-DIHYDROXYBENZOIC ACID ETHYL ESTER · EDHB · NSC 86130 · NSC 619681 · 3,4-2-ethyl · ERLOTINIBINT-A
Identifikatoren & physikalische Daten
| CAS No. | 3943-89-3 |
|---|---|
| Summenformel | C9H10O4 |
| Durchschnittliche Molmasse | 182,17 g/mol |
| Monoisotopische Masse | 182,0579088 g/mol |
| SMILES | CCOC(=O)c1ccc(O)c(O)c1 |
| InChIKey | KBPUBCVJHFXPOC-UHFFFAOYSA-N |
| PubChem CID | 77547 |
| ChEMBL | CHEMBL486216 |
| ChEBI | CHEBI:132364 |
| EC No. | 223-529-0 |
| DTXSID | DTXSID2057732 |
| Lokaler Name | Ethyl-3,4-dihydroxybenzoat |
Chemische & physikalische Eigenschaften
| XLogP | 1,8 |
|---|---|
| Polarare Oberfläche (TPSA) | 66,8 |
| H-Brücken-Donoren | 2 |
| H-Brücken-Akzeptoren | 4 |
| Frei drehbare Bindungen | 3 |
| Schwere Atome | 13 |
| Formalladung | 0 |
| Komplexität | 180 |
| Schmelzpunkt | 132-134 °C(lit.) |
| Siedepunkt | 275.56°C (rough estimate) |
| Dichte | 1.2481 (rough estimate) |
| Dampfdruck | 0-9.4Pa at 20-120℃ |
| Brechungsindex | 1.4500 (estimate) |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Löslichkeit | DMSO (Slightly), Methanol (Slightly)Insoluble in water. Soluble in ethanol. |
| Aggregatzustand | Crystalline Powder |
| pKa (Säurekonstante) | 8.19±0.18(Predicted) |
| Farbe | Pale yellow to beige |
| Geruch | at 100.00%. phenolic |
| BRN | 2097435 |
| Kosmetik-Inhaltsstoffe Funktionen | ANTIOXIDANTSKIN CONDITIONING - MISCELLANEOUSANTIMICROBIAL |
| InChI | 1S/C9H10O4/c1-2-13-9(12)6-3-4-7(10)8(11)5-6/h3-5,10-11H,2H2,1H3 |
| InChIKey | KBPUBCVJHFXPOC-UHFFFAOYSA-N |
| SMILES | CCOC(=O)c1ccc(O)c(O)c1 |
| LogP (Verteilungskoeffizient) | 1.4 at 35℃ and pH6.6 |
| Oberflächenspannung | 74.7mN/m at 1g/L and 20℃ |
| CAS Datenbank | 3943-89-3(CAS DataBase Reference) |
| NIST chemische Informationen | Benzoic acid, 3,4-dihydroxy-, ethyl ester(3943-89-3) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH315 (95.4%): 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 87 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Status: Active Update: 04-10-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/18793 |
| Hazard Classes and Categories | Skin Irrit. 2 (95.4%) |
| Wassergefährdungsklasse (WGK) | 3 |
| Zollcode | 29053990 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| hazard_note | Irritant |
| Sicherheitshinweise (S) | 26-36-37/39 |
| Lagerklasse | 11 - Combustible Solids |
| Gefahrenklasse | Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
Anwendungen & Verwendung
Beschreibung
Ethyl 3,4-dihydroxybenzoate (EDHB) is an analogue of 2-oxoglutarate and thus a competitive inhibitor of prolyl hydroxylase domain enzymes (PHDs). It is known as protocatechuic acid and is present in plant foods such as olives, roselle, du-zhong, and white grape wine.This compound have antioxidant, cardioprotective, neuroprotective, antimicrobial, anti-inflammatory and myoprotective activity, as well as anti-ulcer activity[1].
Verwenden
An antioxidant compound found in Sicilian virgin olive oils and red wines.