Grundinformationen
- CAS
2459-05-4- Standard-SMILES
CCOC(=O)/C=C/C(=O)O- InChIKey
XLYMOEINVGRTEX-ONEGZZNKSA-N- Summenformel
- C6H8O4
- Durchschnittliche Molmasse
- 144,12 g/mol
- Monoisotopische Masse
- 144,04225874
Namen und Bezeichner
- Bevorzugter Name
- Monoethyl fumarate
- IUPAC
- (E)-4-ethoxy-4-oxobut-2-enoic acid
- Lokaler Name
- Ethylfumarat
- Englischer Name
- Monoethyl fumarate
- Summenformel
- C6H8O4
- Molmasse
- 144.13
Namen und Synonyme
Monoethyl fumarate2459-05-4(E)-4-ethoxy-4-oxobut-2-enoic acidEthyl fumarateFumaric acid monoethyl esterFumaric acid, monoethyl esterY3W849NG2N2-Butenedioic acid (E)-, monoethyl esterDTXSID701021503NSC-524101ethylhydrogenfumarateRefChem:138931
Weitere Namen anzeigen
AKOS BBB/201EthylfumaratMonoethyl FuMeratemonoethyl furmarateETHYL ACID FUMARATERARECHEM AL BE 1505
DTXCID80209897219-544-7mono-Ethyl fumarateEthyl hydrogen fumarate(2E)-4-ethoxy-4-oxobut-2-enoic acidEthylhydrogenfumaratMFCD000026992-Butenedioic acid (2E)-, 1-ethyl ester
Datenbank-Bezeichner
- CAS
2459-05-4- PubChem CID
- 5358902
- DTXSID
DTXSID701021503- ChEMBL
CHEMBL1771637- UNII
- Y3W849NG2N
- EC Number
- 219-544-7
- Nikkaji
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 0,2
- Polarare Oberfläche (TPSA)
- 63,6 Ų
- H-Brücken-Donoren
- 1
- H-Brücken-Akzeptoren
- 4
- Frei drehbare Bindungen
- 4
- Schwere Atome
- 10
- Formalladung
- 0
- Komplexität
- 159
Experimentelle und physikochemische Eigenschaften
DrugsPharmaceuticals
Physikochemische Eigenschaften
- Schmelzpunkt
- 66 · 66-68 °C (lit.)
- Siedepunkt
- 147 °C/16 · 147 °C/16 mmHg (lit.)
- Dichte
- 1.1109 · 1.1109
- Brechungsindex
- 1.45 · 1.4500 (estimate)
- storage temp.
- Refrigerator
- Löslichkeit
- Chloroform (Slightly), DMSO (Slightly), Methanol (Slightly)
- pka
- 3.45 · 3.45±0.10(Predicted)
- Aggregatzustand
- Crystalline Powder
- Farbe
- Almost white to beige
- Wasserlöslichkeit
- Soluble in water.
- BRN
- 1723588 · 1723588
- Dielectric constant
- 6.5 · 6.5(23.0℃)
- InChI
- InChI=1S/C6H8O4/c1-2-10-6(9)4-3-5(7)8/h3-4H,2H2,1H3,(H,7,8)/b4-3+
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
This chemical does not meet GHS hazard criteria for 2.1% (1 of 47) of reports.
Warning
H315 (97.9%): 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 47 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Gefahrenhinweise
Regulatory Information2-Butenedioic acid (2E)-, monoethyl ester: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
Hazard Classes and CategoriesSkin Irrit. 2 (97.9%)
Sicherheitsdaten
- wgk
- 1
- hs_code
- 29171900
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 26-36
- hazard_class
- IRRITANT
- Speicherklasse
- 11 - Combustible Solids
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2Skin Sens. 1STOT SE 3
Chemie und Industrie
Pharmakologische Informationen
MeSH Pharmacological ClassificationDrugs used to treat or prevent skin disorders or for the routine care of skin.
Verwendung und Herstellung
UsesUse (kg; approx.) in Germany (2009): >1000
Anwendungen
VerwendenMonoethyl fumarate is the monoethyl ester form of fumaric acid. Monoethyl fumarate is a kind of effective preservative and polymerization agent for macromolecular material.Monoethyl fumarate (fumaric acid monoethyl ester, monoethyl fumarate) was used in the preparation of photo-crosslinkable macromers. It was also used to synthesize Ugi/intramolecular Diels-Alder (IMDA) cycloaddition products.
Vor- und nachgelagerte Produkte
Vorgelagerte Rohstoffe
Zugehörige Reaktionen
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Notizen zur Verbindung
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