Triethylmethantricarboxylat

Triethyl methanetricarboxylate

HCID 80471CAS 6279-86-3

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Grundinformationen

Standard-SMILES: CCOC(=O)C(C(=O)OCC)C(=O)OCC
InChIKey: AGZPNUZBDCYTBB-UHFFFAOYSA-N
Summenformel: C10H16O6
Durchschnittliche Molmasse: 232,23 g/mol
Monoisotopische Masse: 232,09468823

Namen und Bezeichner

Bevorzugter Name: Triethyl methanetricarboxylate
IUPAC: triethyl methanetricarboxylate
Lokaler Name: Triethylmethantricarboxylat
Englischer Name: Triethyl methanetricarboxylate
Summenformel: C10H16O6
Molmasse: 232.23

Namen und Synonyme

Triethyl methanetricarboxylate6279-86-3Methanetricarboxylic acid, triethyl esterEINECS 228-477-2AI3-18421DTXSID502118661,1,1-triethyl methanetricarboxylateNSC 11006RefChem:899477DTXCID80134357228-477-2InChI=1/C10H16O6/c1-4-14-8(11)7(9(12)15-5-2)10(13)16-6-3/h7H,4-6H2,1-3H

Weitere Namen anzeigen

TRIETHYL CARBOXYMALONATETris(ethoxycarbonyl)methaneAURORA KA-1885Tricarboethoxymethanetris(carboethoxy)methaneTri(ethoxycarbonyl)methaneEthyl Acetate Impurity 131Diethyl (carboethoxy)malonate

2-Ethoxycarbonyl-malonic acid diethyl esterTricarbethoxymethaneMFCD00009150TriethylmethanetricarboxylateMethanetricarboxylic acid triethyl esterC10H16O6Diethyl 2-(ethoxycarbonyl)malonatediethyl 2-(ethoxycarbonyl)propane-1,3-dioate

Datenbank-Bezeichner

CAS: 6279-86-3
PubChem CID: 80471
DTXSID: DTXSID50211866
EC Number: 228-477-2
Nikkaji: J150.011B

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,4
Polarare Oberfläche (TPSA): 78,9 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 6
Frei drehbare Bindungen: 9
Schwere Atome: 16
Formalladung: 0
Komplexität: 217

Physikochemische Eigenschaften

Schmelzpunkt: 25 · 25-26 °C (lit.)
Siedepunkt: 253 °C · 253 °C (lit.)
Dichte: 1.095 g/mL · 1.095 g/mL at 25 °C (lit.)
Brechungsindex: 20 · n20/D 1.424(lit.)
Flammpunkt: 230 °F · >230 °F
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
Löslichkeit: Chloroform (Sparingly), Methanol (Slightly)
Aggregatzustand: Liquid After Melting
pka: 9.13 · 9.13±0.59(Predicted)
Farbe: Clear colorless to yellow
Wasserlöslichkeit: immiscible
BRN: 1793645 · 1793645
InChI: InChI=1S/C10H16O6/c1-4-14-8(11)7(9(12)15-5-2)10(13)16-6-3/h7H,4-6H2,1-3H3
InChIKey: AGZPNUZBDCYTBB-UHFFFAOYSA-N
SMILES: C(C(=O)OCC)(C(=O)OCC)C(=O)OCC
CAS Datenbank: 6279 · 6279-86-3(CAS DataBase Reference)
NIST chemische Informationen: Triethyl methanetricarboxylate(6279-86-3)

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)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Gefahrenhinweise

Regulatory InformationMethanetricarboxylic acid, triethyl ester: Does not have an individual approval but may be used under an appropriate group standard

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

Regulatorische Informationen

Regulatory InformationMethanetricarboxylic acid, triethyl ester: Does not have an individual approval but may be used under an appropriate group standard

Sicherheitsdaten

wgk: 3
hs_code: 29171990
safety_code: 23-24/25
Speicherklasse: 10 - Combustible liquids

Chemie und Industrie

Anwendungen

VerwendenTriethyl Methanetricarboxylate is used in the synthesis of novel inhibitors of Hsp90. It is also used in the preparation of novel dihydroquinoline-3-carboxylic acids that function as HIV-1 integrase i nhibitors.