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Cas Database |
| Name |
1-Methylcaffeine |
EINECS | N/A |
| CAS No. | 832-66-6 | Density | 1.4 g/cm3 |
| PSA | 61.82000 | LogP | -0.72090 |
| Solubility | 2.175g/L(20 oC) | Melting Point |
210～211℃ |
| Formula | C9H12 N4 O2 | Boiling Point | 410.7 °C at 760 mmHg |
| Molecular Weight | 208.22 | Flash Point | 202.2 °C |
| Transport Information | N/A | Appearance | N/A |
| Safety | Risk Codes | N/A | |
| Molecular Structure |
|
Hazard Symbols | N/A |
| Synonyms |
Xanthine,1,3,7,8-tetramethyl- (6CI,7CI,8CI); 1,3,7,8-Tetramethylxanthine;8-Methylcaffeine; Methylcaffeine |
Article Data | 21 |
1-Methylcaffeine Chemical Properties
IUPAC Name: 1,3,7,8-Tetramethylpurine-2,6-dione
Systematic of 1H-Purine-2,6-dione,3,7-dihydro-1,3,7,8-tetramethyl- (CAS NO.832-66-6): 1,3,7,8-Tetramethylxanthine 1-Methyl-caffeine ; 3,7-Dihydro-1,3,7,8-tetramethyl-1H-purine-2,6-dione ; 5-26-14-00172 (Beilstein Handbook Reference) ; 8-Methylcaffeine ; BRN 0220502 ; Methylcaffeine ; 1H-Purine-2,6-dione, 3,7-dihydro-1,3,7,8-tetramethyl- (9CI) ; Xanthine, 1,3,7,8-tetramethyl-
CAS NO: 832-66-6
Molecular Formula of 1H-Purine-2,6-dione,3,7-dihydro-1,3,7,8-tetramethyl- (CAS NO.832-66-6): C9H12N4O2
Molecular Weight: 208.2172
Molecular Structure:
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H bond acceptors: 6
Polar Surface Area: 58.44 Å2
Index of Refraction: 1.658
Molar Refractivity: 54.8 cm3
Molar Volume: 148.6 cm3
Surface Tension: 50.1 dyne/cm
Density of 1H-Purine-2,6-dione,3,7-dihydro-1,3,7,8-tetramethyl- (CAS NO.832-66-6): 1.4 g/cm3
Flash Point: 202.2 °C
Enthalpy of Vaporization: 66.31 kJ/mol
Boiling Point: 410.7 °C at 760 mmHg
Vapour Pressure: 5.89E-07 mmHg at 25°C
1-Methylcaffeine Toxicity Data With Reference
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intravenous | 100mg/kg (100mg/kg) | U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#09192, |
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