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Cas Database |
| Name |
8-Methoxycaffeine |
EINECS | N/A |
| CAS No. | 569-34-6 | Density | 1.44g/cm3 |
| PSA | N/A | LogP | N/A |
| Solubility | N/A | Melting Point |
N/A |
| Formula | C9H12N4O3 | Boiling Point | 395.3°Cat760mmHg |
| Molecular Weight | 224.219 | Flash Point | 192.8°C |
| Transport Information | N/A | Appearance | N/A |
| Safety | Mutation data reported. When heated to decomposition it emits toxic vapors of NOx. | Risk Codes | N/A |
| Molecular Structure |
|
Hazard Symbols | N/A |
| Synonyms |
N/A |
Article Data | 11 |
8-Methoxycaffeine Chemical Properties
Product Name: 8-Methoxycaffeine (CAS NO.569-34-6)
Molecular Formula: C9H12N4O3
Molecular Weight: 224.25g/mol
Mol File: 569-34-6.mol
EINECS: 209-312-3
Boiling point: 395.3 °C at 760 mmHg
Flash Point: 192.8 °C
Density: 1.44 g/cm3
Surface Tension: 51 dyne/cm
Enthalpy of Vaporization: 64.54 kJ/mol
Vapour Pressure: 1.86E-06 mmHg at 25°C
XLogP3-AA: 0.2
H-Bond Donor: 0
H-Bond Acceptor: 4
Structure Descriptors of 8-Methoxycaffeine (CAS NO.569-34-6):
IUPAC Name: 8-methoxy-1,3,7-trimethylpurine-2,6-dione
Canonical SMILES: CN1C2=C(N=C1OC)N(C(=O)N(C2=O)C)C
InChI: InChI=1S/C9H12N4O3/c1-11-5-6(10-8(11)16-4)12(2)9(15)13(3)7(5)14/h1-4H3
InChIKey: ATPSJRIIRXKPER-UHFFFAOYSA-N
8-Methoxycaffeine Toxicity Data With Reference
| 1. | dnd-hmn-lym 10 µmol/L | CRNGDP Carcinogenesis. 15 (1994),2491. | ||
| 2. | dnd-mus-leu 20 µmol/L | CRNGDP Carcinogenesis. 12 (1991),1781. |
8-Methoxycaffeine Safety Profile
Mutation data reported. When heated to decomposition it emits toxic vapors of NOx.
8-Methoxycaffeine Specification
8-Methoxycaffeine , its CAS NO. is 569-34-6, the synonyms are 5-26-15-00080 (Beilstein Handbook Reference) ; 8-Methoxy-1,3,7-trimethylxanthine ; BRN 0384756 ; EINECS 209-312-3 ; Methoxycaffeine ; NSC 8808 ; 1H-Purine-2,6-dione, 3,7-dihydro-8-methoxy-1,3,7-trimethyl- (9CI) ; Caffeine, 8-methoxy- .
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