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Basic Information
CAS No.: 577-66-2
Name: 8-ETHOXYCAFFEINE
Molecular Structure:
Molecular Structure of 577-66-2 (8-ETHOXYCAFFEINE)
Formula: C10H14 N4 O3
Molecular Weight: 238.246
Synonyms: Caffeine,8-ethoxy- (6CI,7CI,8CI); 1,3,7-Trimethyl-2,6-dioxo-8-ethoxypurine;8-Ethoxycaffeine; EOC; NSC 8812
Density: 1.39g/cm3
Melting Point: 143°C
Boiling Point: 402.5°Cat760mmHg
Flash Point: 197.2°C
Solubility: 2.991g/L(19 oC)
Safety: Poison by intravenous route. Mutation data reported. When heated to decomposition it emits toxic fumes of NOx. See also CAFFEINE.
PSA: 71.05000
LogP: -0.63060
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Chemistry

Empirical Formula: C10H14N4O3
Molecular Weight: 238.2432 g/mol
Index of Refraction: 1.628
Density: 1.39 g/cm3
Flash Point: 197.2 °C
Enthalpy of Vaporization: 65.36 kJ/mol
Boiling Point: 402.5 °C at 760 mmHg
Vapour Pressure: 1.09E-06 mmHg at 25 °C
Structure of 8-Ethoxycaffeine (CAS NO.577-66-2):
                      
IUPAC Name: 8-Ethoxy-1,3,7-trimethylpurine-2,6-dione
Canonical SMILES: CCOC1=NC2=C(N1C)C(=O)N(C(=O)N2C)C
InChI: InChI=1S/C10H14N4O3/c1-5-17-9-11-7-6(12(9)2)8(15)14(4)10(16)13(7)3/h5H2,1-4H3
InChIKey: LCYXNYNRVOBSHK-UHFFFAOYSA-N
Product Category of 8-Ethoxycaffeine (CAS NO.577-66-2): Heterocycles series

Toxicity Data With Reference

1.    

mma-sat 20 µg/plate

     MUREAV    Mutation Research. 60 (1979),349.
2.    

sln-dmg-orl 15 mmol/L

     MUREAV    Mutation Research. 149 (1985),189.
3.    

trn-dmg-orl 15 mmol/L

     MUREAV    Mutation Research. 149 (1985),189.
4.    

cyt-ham:ovr 17 mmol/L

     MUREAV    Mutation Research. 60 (1979),349.
5.    

cyt-ham:oth 12 mmol/L/2H-C

     MUREAV    Mutation Research. 12 (1971),463.
6.    

ivn-mus LD50:56 mg/kg

     CSLNX*    U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. (Aberdeen Proving Ground, MD 21010) NX#04352 .

Consensus Reports

EPA Genetic Toxicology Program.

Safety Profile

Poison by intravenous route. Mutation data reported. When heated to decomposition it emits toxic fumes of NOx. See also CAFFEINE.

Specification

 8-Ethoxycaffeine (CAS NO.577-66-2) also can be called 1H-Purine-2,6-dione, 8-ethoxy-3,7-dihydro-1,3,7-trimethyl- (9CI) ; and 8-Ethoxy-3,7-dihydro-1,3,7-trimethyl-1H-purine-2,6-dione .