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Basic Information
CAS No.: 2139-93-7
Name: N-Acetoxy-N-acetylcarbamic acid ethyl ester
Molecular Structure:
Molecular Structure of 2139-93-7 (N-Acetoxy-N-acetylcarbamic acid ethyl ester)
Formula: C7H11NO5
Molecular Weight: 189.168
Synonyms: Diacetylhydroxyurethane;N,O-Diacetyl-N-hydroxyurethan;N,O-Diacetyl-N-carboxyhydroxylamine ethyl ester;Hydroxylamine,N,O-diacetyl-N-carboxy-,ethyl ester;N-carboxyethyl-N,O-diacetyl hydroxylamine;N-Acetyl-N-aethoxycarbonyl-O-acetyl-hydroxylamin;N-Acetoxy-N-acetyl-carbaminsaeure-aethylester;
Density: 1.217g/cm3
Boiling Point: 232.9°Cat760mmHg
Flash Point: 94.6°C
Safety: Mutation data reported. When heated to decomposition it emits toxic vapors of NOx.
PSA: 72.91000
LogP: 0.46950
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Chemistry

Molecule structure of N,O-Diacetyl-N-hydroxyurethan (CAS NO.2139-93-7):

IUPAC Name: [Acetyl(ethoxycarbonyl)amino] acetate 
Molecular Weight: 189.16594 g/mol
Molecular Formula: C7H11NO5 
Density: 1.217 g/cm3 
Boiling Point: 232.9 °C at 760 mmHg 
Flash Point: 94.6 °C
Index of Refraction: 1.45
Molar Refractivity: 41.77 cm3
Molar Volume: 155.4 cm3
Polarizability: 16.56×10-24 cm3
Surface Tension: 40 dyne/cm 
Enthalpy of Vaporization: 46.96 kJ/mol
Vapour Pressure: 0.0576 mmHg at 25 °C
XLogP3-AA: 0.4
H-Bond Acceptor: 5
Rotatable Bond Count: 4
Exact Mass: 189.063722
MonoIsotopic Mass: 189.063722
Topological Polar Surface Area: 72.9
Heavy Atom Count: 13
Complexity: 225
Canonical SMILES: CCOC(=O)N(C(=O)C)OC(=O)C
InChI: InChI=1S/C7H11NO5/c1-4-12-7(11)8(5(2)9)13-6(3)10/h4H2,1-3H3
InChIKey of N,O-Diacetyl-N-hydroxyurethan (CAS NO.2139-93-7): GGCXFPBIKZXKFS-UHFFFAOYSA-N

Toxicity Data With Reference

1.    

slt-par-uns-dmg 30 mmol/L

     CBINA8    Chemico-Biological Interactions. 1 (1969/1970),257.
2.    

sln-par-uns-dmg 30 mmol/L

     CNREA8    Cancer Research. 30 (1970),195.

Safety Profile

Mutation data reported. When heated to decomposition it emits toxic vapors of NOx.

Specification

 N,O-Diacetyl-N-hydroxyurethan (CAS NO.2139-93-7) is also named as BRN 1911627 ; Diacetylhydroxyurethane ; N,O-Diacetyl-N-carboxyhydroxylamine ethyl ester ; Hydroxylamine, N,O-diacetyl-N-carboxy-, ethyl ester .