Ethyl-N-acetylglycinat

Ethyl acetamidoacetate

HCID 74702CAS 1906-82-7

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Grundinformationen

Standard-SMILES: CCOC(=O)CNC(C)=O
InChIKey: AMBDTBHJFINMSE-UHFFFAOYSA-N
Summenformel: C6H11NO3
Durchschnittliche Molmasse: 145,16 g/mol
Monoisotopische Masse: 145,07389321

Namen und Bezeichner

Bevorzugter Name: Ethyl acetamidoacetate
IUPAC: ethyl 2-acetamidoacetate
Lokaler Name: Ethyl-N-acetylglycinat
Englischer Name: Ethyl acetamidoacetate
Summenformel: C6H11NO3
Molmasse: 145.16

Namen und Synonyme

1906-82-7Ethyl acetamidoacetateEthylaceturateEthyl acetylglycineDTXSID30172542RefChem:596551DTXCID6095033217-608-9Ac-Gly-OEtethyl 2-acetamidoacetateN-Acetylglycine ethyl esterEthyl N-acetylglycinate

Weitere Namen anzeigen

N-Ac-Gly-OEtAc-Gly-Oet-OHEthyl Acetamideacetate

ethyl acetylglycinateGLYCINE, N-ACETYL-, ETHYL ESTERethyl 2-(acetylamino)acetateMFCD00009173Acetylglycine ethyl esterM03018Acetyl-glycine ethyl esterEthyl acetaminoacetate

Datenbank-Bezeichner

CAS: 1906-82-7
PubChem CID: 74702
DTXSID: DTXSID30172542
ChEMBL: CHEMBL3278870
EC Number: 217-608-9
Nikkaji: J144.107H

Eigenschaften

Berechnete Struktureigenschaften

XLogP: -0,3
Polarare Oberfläche (TPSA): 55,4 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 4
Schwere Atome: 10
Formalladung: 0
Komplexität: 133

Experimentelle und physikochemische Eigenschaften

SpringerMaterials PropertiesBoiling point

Physikochemische Eigenschaften

Schmelzpunkt: 43 · 43-46 °C(lit.)
Siedepunkt: 260 °C712 · 260 °C712 mm Hg(lit.)
Dichte: 1.2511 · 1.2511 (rough estimate)
Brechungsindex: 1.43 · 1.4300 (estimate)
Flammpunkt: 230 °F · >230 °F
storage temp.: Inert atmosphere,Room Temperature
Löslichkeit: Soluble in Chloroform,Dichloromethane,Ethyl Acetate,DMSO,Acetone,etc.
pka: 14.75 · 14.75±0.46(Predicted)
Aggregatzustand: powder to lump
Farbe: White to Almost white
Major Application: peptide synthesis
InChI: InChI=1S/C6H11NO3/c1-3-10-6(9)4-7-5(2)8/h3-4H2,1-2H3,(H,7,8)
InChIKey: AMBDTBHJFINMSE-UHFFFAOYSA-N
SMILES: C(OCC)(=O)CNC(C)=O
CAS Datenbank: 1906 · 1906-82-7(CAS DataBase Reference)
NIST chemische Informationen: Glycine, N-acetyl-, ethyl ester(1906-82-7)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H315 (100%): 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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Sicherheitsdaten

wgk: 3
hs_code: 29241990
safety_code: 24/25
Speicherklasse: 11 - Combustible Solids

Chemie und Industrie

Anwendungen

VerwendenEthyl Acetamidoacetate is used in biological studies as pre-fermentative replacement of SO2 by lysozyme and oenological tannins effects on flavor volatiles during the bottled storage of white wines.