Ethylhydrogenmalonat

Monoethyl malonate

HCID 70615CAS 1071-46-1

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Grundinformationen

Standard-SMILES: CCOC(=O)CC(=O)O
InChIKey: HGINADPHJQTSKN-UHFFFAOYSA-N
Summenformel: C5H8O4
Durchschnittliche Molmasse: 132,11 g/mol
Monoisotopische Masse: 132,04225873

Namen und Bezeichner

Bevorzugter Name: Monoethyl malonate
IUPAC: 3-ethoxy-3-oxopropanoic acid
Lokaler Name: Ethylhydrogenmalonat
Englischer Name: Ethyl hydrogen malonate
Summenformel: C5H8O4
Molmasse: 132.11

Namen und Synonyme

Ethyl hydrogen malonate1071-46-1Monoethyl malonateE7Y7DZ2K8WDTXSID10147915RefChem:596216DTXCID9070406213-992-73-ethoxy-3-oxopropanoic acidmonoethyl malonic acidmono-Ethyl malonateDescarboxyl Febuxostat

Weitere Namen anzeigen

3-ethoxy-3-oxopropanoate3-ethoxy-3-oxapropanoic aciden maLBROP-001hydrogen maLEthyl hydrogen malonMalonic acid 1-ethyl

(Ethoxycarbonyl)acetic acid3-ethoxy-3-oxo-propanoic acidMonoethyl hydrogen malonatemalonic acid monoethyl esterMFCD00020490malonic acid monoethylester2-(ethoxycarbonyl)acetic acidPropanedioic acid, monoethyl ester

Datenbank-Bezeichner

CAS: 1071-46-1
PubChem CID: 70615
DTXSID: DTXSID10147915
ChEBI: CHEBI:193957
UNII: E7Y7DZ2K8W
EC Number: 213-992-7
Nikkaji: J21.761A

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,3
Polarare Oberfläche (TPSA): 63,6 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 4
Schwere Atome: 9
Formalladung: 0
Komplexität: 118

Experimentelle und physikochemische Eigenschaften

Melting Point47 - 50 °C

Physical DescriptionSolid

Physikochemische Eigenschaften

Schmelzpunkt: -13 °C · -13°C(lit.)
Siedepunkt: 106.5 °C/3 · 106.5 °C/3 mmHg (lit.)
Dichte: 1.119 g/mL · 1.119 g/mL at 25 °C (lit.)
Brechungsindex: 20 · n20/D 1.435(lit.)
Flammpunkt: 230 °F · >230 °F
storage temp.: Sealed in dry,Room Temperature
Löslichkeit: Chloroform (Sparingly)
pka: 1 · pK1:3.55 (25°C)
Aggregatzustand: Liquid
Farbe: Pale yellow
Wasserlöslichkeit: Miscible with water, chloroform and other solvents.
BRN: 1758845 · 1758845
InChI: InChI=1S/C5H8O4/c1-2-9-5(8)3-4(6)7/h2-3H2,1H3,(H,6,7)
InChIKey: HGINADPHJQTSKN-UHFFFAOYSA-N
SMILES: C(OCC)(=O)CC(O)=O
CAS Datenbank: 1071 · 1071-46-1(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (98%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 49 reports by companies from 8 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

Regulatory InformationStatus: Active Update: 27-01-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/21101

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (98%)

Regulatorische Informationen

Regulatory InformationStatus: Active Update: 27-01-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/21101

Sicherheitsdaten

wgk: 3
hs_code: 29171900
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
Speicherklasse: 10 - Combustible liquids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Pharmakologische Informationen

Cellular LocationsCytoplasm

Anwendungen

VerwendenEthyl Hydrogen Malonate has been shown to impair brain mitochondrial succinate and malate transport. It is also found in the extract of Hericum erinaceus mushroom which shows antitumor effects in tumo r-bearing mice.