78072-66-9

Name CAFFEINE (TRIMETHYL-13C3)
CAS 78072-66-9
Molecular Formula C8H12N4O2
MDL Number MFCD00143899
Molecular Weight 199.23
MOL File 78072-66-9.mol

Chemical Properties

Melting point  234-236.5 °C(lit.)
Fp  11 °C
storage temp.  2-8°C
solubility  DMSO (Slightly, Heated, Sonicated), Methanol (Slightly, Heated, Sonicated)
form  Solid
color  White to Off-White
InChI 1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3/i1+1,2+1,3+1
InChIKey RYYVLZVUVIJVGH-VMIGTVKRSA-N
SMILES [13CH3]N1C(=O)N([13CH3])c2ncn([13CH3])c2C1=O
EPA Substance Registry System 1H-Purine-2,6-dione, 3,7-dihydro-1,3,7-tri(methyl-13C)- (78072-66-9)
CAS Number Unlabeled 58-08-2

Safety Data

Hazard Codes  T,F,Xn
Risk Statements 
Safety Statements 
RIDADR  UN 1544 6.1/PG 3
WGK Germany  3
Storage Class 11 - Combustible Solids
Hazard Classifications Acute Tox. 4 Oral

Hazard Information