Ethyl-3,3-diethoxypropionat

Ethyl 3,3-diethoxypropionate

HCID 66389

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Grundinformationen

CAS: 10601-80-6
Standard-SMILES: CCOC(=O)CC(OCC)OCC
InChIKey: SIALOQYKFQEKOG-UHFFFAOYSA-N
Summenformel: C9H18O4
Durchschnittliche Molmasse: 190,24 g/mol
Monoisotopische Masse: 190,12050906

Namen und Bezeichner

Bevorzugter Name: Ethyl 3,3-diethoxypropionate
IUPAC: ethyl 3,3-diethoxypropanoate
Lokaler Name: Ethyl-3,3-diethoxypropionat
Englischer Name: Ethyl 3,3-Diethoxypropionate
Summenformel: C9H18O4
Molmasse: 190.24

Namen und Synonyme

Ethyl 3,3-diethoxypropionate10601-80-6Propanoic acid, 3,3-diethoxy-, ethyl esterAI3-22276EINECS 234-223-1DTXSID70147476NSC 83149RefChem:594540DTXCID0069967234-223-1Ethyl 3,3-diethoxypropanoate3,3-Diethoxypropionic Acid Ethyl Ester

Weitere Namen anzeigen

DEPE3,3-Diethoxypropanoic acidmalonaldehydic acid ethyl ester diethylacetalINDIP-0153-diethoxypropionate3,3-diethoxypentanoateRegadenoson Impurity 15(2-CHLORO-ETHOXY)-ACETIC

ETHYL3,3-DIETHOXYPROPIONATEMFCD000098653,3-Diethoxy-propionic acid ethyl esterNCIOpen2_001167UNII-949D397DXS949D397DXSNSC-83149AKOS005137982

Datenbank-Bezeichner

CAS: 10601-80-6
PubChem CID: 66389
DTXSID: DTXSID70147476
UNII: 949D397DXS
EC Number: 234-223-1
Nikkaji: J208.450C

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1
Polarare Oberfläche (TPSA): 44,8 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 8
Schwere Atome: 13
Formalladung: 0
Komplexität: 130

Physikochemische Eigenschaften

Schmelzpunkt: 200 · 200-202 °C
Siedepunkt: 92 · 92-93 °C/13 mmHg (lit.)
Dichte: 0.978 g/mL · 0.978 g/mL at 25 °C (lit.)
Brechungsindex: 20 · n20/D 1.411(lit.)
Flammpunkt: 184 °F · 184 °F
storage temp.: -20 °C · Inert atmosphere,Store in freezer, under -20°C
Löslichkeit: Chloroform (Slightly), Methanol (Slightly)
Aggregatzustand: Liquid
Farbe: Clear colorless
BRN: 1772110 · 1772110
Stabilität: Hygroscopic
InChI: InChI=1S/C9H18O4/c1-4-11-8(10)7-9(12-5-2)13-6-3/h9H,4-7H2,1-3H3
InChIKey: SIALOQYKFQEKOG-UHFFFAOYSA-N
SMILES: C(OCC)(=O)CC(OCC)OCC
LogP: 2.26 · 2.260 (est)
CAS Datenbank: 10601 · 10601-80-6(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

This chemical does not meet GHS hazard criteria for 80% (4 of 5) of all reports.

Warning

H315 (20%): 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 5 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory InformationPropanoic acid, 3,3-diethoxy-, ethyl ester: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesSkin Irrit. 2 (20%)

Sicherheitsdaten

F: 10-21
wgk: 3
hs_code: 29189900
safety_code: 23-24/25
Speicherklasse: 10 - Combustible liquids

Chemie und Industrie

Anwendungen · 2 Einträge

BeschreibungEthyl 3,3-diethoxypropionate is an organic compound that is synthesized from the reaction of diethyl malonate and chloroacetic acid in the presence of a base catalyst. This product has been shown to be an effective inhibitor of mitochondrial cytochrome c oxidase in vitro studies. Ethyl 3,3-diethoxypropionate also has been found to inhibit quinoline derivatives, such as erythromycin and tetracycline, which are involved in bacterial DNA synthesis. Furthermore, this product inhibits β-unsaturated aldehydes and allylation.

VerwendenEthyl 3,3-diethoxypropionate participates in the Yb(OTf)3 catalyzed synthesis of dihydropyridines (DHPs).