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Cas Database |
| Name |
8-Ethoxycaffeine |
EINECS | N/A |
| CAS No. | 577-66-2 | Density | 1.39g/cm3 |
| PSA | 71.05000 | LogP | -0.63060 |
| Solubility | 2.991g/L(19 oC) | Melting Point |
143°C |
| Formula | C10H14 N4 O3 | Boiling Point | 402.5°Cat760mmHg |
| Molecular Weight | 238.246 | Flash Point | 197.2°C |
| Transport Information | N/A | Appearance | N/A |
| Safety | Poison by intravenous route. Mutation data reported. When heated to decomposition it emits toxic fumes of NOx. See also CAFFEINE. | Risk Codes | N/A |
| Molecular Structure |
|
Hazard Symbols | N/A |
| Synonyms |
Caffeine,8-ethoxy- (6CI,7CI,8CI); 1,3,7-Trimethyl-2,6-dioxo-8-ethoxypurine;8-Ethoxycaffeine; EOC; NSC 8812 |
Article Data | 8 |
8-Ethoxycaffeine Chemical Properties
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
8-Ethoxycaffeine 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 . |
8-Ethoxycaffeine Consensus Reports
EPA Genetic Toxicology Program.
8-Ethoxycaffeine Safety Profile
Poison by intravenous route. Mutation data reported. When heated to decomposition it emits toxic fumes of NOx. See also CAFFEINE.
8-Ethoxycaffeine 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 .
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