Triethylethan-1,1,2-tricarboxylat

Triethyl ethane-1,1,2-tricarboxylate

HCID 81961CAS 7459-46-3

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Grundinformationen

Standard-SMILES: CCOC(=O)CC(C(=O)OCC)C(=O)OCC
InChIKey: TVWZLLYAJDSSCJ-UHFFFAOYSA-N
Summenformel: C11H18O6
Durchschnittliche Molmasse: 246,26 g/mol
Monoisotopische Masse: 246,11033829

Namen und Bezeichner

Bevorzugter Name: Triethyl ethane-1,1,2-tricarboxylate
IUPAC: triethyl ethane-1,1,2-tricarboxylate
Lokaler Name: Triethylethan-1,1,2-tricarboxylat
Englischer Name: Triethyl 1,1,2-ethanetricarboxylate
Summenformel: C11H18O6
Molmasse: 246.26

Namen und Synonyme

7459-46-3Triethyl ethane-1,1,2-tricarboxylateTriethyl 1,1,2-ethanetricarboxylate1,1,2-Ethanetricarboxylic acid, triethyl esterEINECS 231-235-9AI3-03323DTXSID70225561NSC 78463RefChem:899476DTXCID00148052231-235-9InChI=1/C11H18O6/c1-4-15-9(12)7-8(10(13)16-5-2)11(14)17-6-3/h8H,4-7H2,1-3H

Weitere Namen anzeigen

TETCLABOTEST-BB LT004526681,1,2-TricarbethoxyethaneTriethyl 1,1,2-ethanetricarbTriethyle1, 1, 2-ethanetricarboxylateDiethyl 2-(Ethoxycarbonyl)butanedioate

1,1,2-triethyl ethane-1,1,2-tricarboxylateMFCD000091542-ethoxycarbonyl-succinic acid diethyl esterTriethyl ethane-1,2,2-tricarboxylateTriethyl ethane tricarboxylate1,1,2-Ethanetricarboxylic Acid 1,1,2-Triethyl EsterNSC-78463Ethane-1,1,2-tricarboxylic acid, triethyl ester

Datenbank-Bezeichner

CAS: 7459-46-3
PubChem CID: 81961
DTXSID: DTXSID70225561
UNII: K6LNB6UH4U
EC Number: 231-235-9
Nikkaji: J36.625K

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,1
Polarare Oberfläche (TPSA): 78,9 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 6
Frei drehbare Bindungen: 10
Schwere Atome: 17
Formalladung: 0
Komplexität: 255

Physikochemische Eigenschaften

Siedepunkt: 99 °C/0.5 · 99 °C/0.5 mmHg (lit.)
Dichte: 1.074 g/mL · 1.074 g/mL at 25 °C (lit.)
Brechungsindex: 20 · n20/D 1.429(lit.)
Flammpunkt: 230 °F · >230 °F
storage temp.: Sealed in dry,Room Temperature
Löslichkeit: Chloroform, Ethyl Acetate
Aggregatzustand: Liquid
pka: 11.78 · 11.78±0.59(Predicted)
Wichte: 1.074 · 1.074
Farbe: Clear colorless
BRN: 1796294 · 1796294
Dielectric constant: 6.5 · 6.5(19.0℃)
InChI: InChI=1S/C11H18O6/c1-4-15-9(12)7-8(10(13)16-5-2)11(14)17-6-3/h8H,4-7H2,1-3H3
InChIKey: TVWZLLYAJDSSCJ-UHFFFAOYSA-N
SMILES: C(C(=O)OCC)(C(=O)OCC)CC(=O)OCC
CAS Datenbank: 7459 · 7459-46-3(CAS DataBase Reference)
NIST chemische Informationen: 1 · 1,1,2-Ethanetricarboxylic acid, triethyl ester(7459-46-3)

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 (100%): 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 2 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 CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (100%)

Sicherheitsdaten

wgk: 3
hs_code: 29420000
safety_code: 23-24/25
Speicherklasse: 10 - Combustible liquids

Chemie und Industrie

Anwendungen · 2 Einträge

BeschreibungTriethyl 1,1,2-ethanetricarboxylate is a carboxylic acid ester compound that can be used in nanomaterials, pharmaceutical intermediates, organic synthesis and other fields.

Verwenden1,1,2-Ethanetricarboxylic Acid 1,1,2-Triethyl Ester is a useful synthetic intermediate. It can be used to prepare Isobutylsuccinic Acid (I780660) which was used to synthesize succinimide derivatives as inhibitors of human leukocyte elastase, cathepsin G and proteinase 3.