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832-66-6

Basic Information
CAS No.: 832-66-6
Name: 1-Methylcaffeine
Article Data: 21
Molecular Structure:
Molecular Structure of 832-66-6 (1-Methylcaffeine)
Formula: C9H12 N4 O2
Molecular Weight: 208.22
Synonyms: Xanthine,1,3,7,8-tetramethyl- (6CI,7CI,8CI); 1,3,7,8-Tetramethylxanthine;8-Methylcaffeine; Methylcaffeine
Density: 1.4 g/cm3
Melting Point: 210~211℃
Boiling Point: 410.7 °C at 760 mmHg
Flash Point: 202.2 °C
Solubility: 2.175g/L(20 oC)
PSA: 61.82000
LogP: -0.72090
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    1-Methylcaffeine Basic information Product Name: 1-Methylcaffeine Synonyms: 1,3,7,8-TETRAMETHYL XANTHINE;1,3,7,8-Tetramethylpurine-2,6-dione;1-Methylcaffeine;1,3,6,

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Chemistry

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:

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 

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,