【Name】
1,3-Dimethyladamantane
【Iupac name】
1,3-dimethyladamantane
【CAS Registry number】
702-79-4
【Synonyms】
Adamantane,1,3-dimethyl- (6CI,8CI)
1,3-Dimethyltricyclo[3.3.1.13,7]decane
3,5-Dimethyladamantane
1,3-dimethyl-adamantane
Tricyclo[3.3.1.13,7]decane,1,3-dimethyl-
【EINECS(EC#)】
211-870-8
【Molecular Formula】
C12H20 (Products with the same molecular formula)
【Molecular Weight】
164.29
【Inchi】
InChI=1/C12H20/c1-11-4-9-3-10(5-11)7-12(2,6-9)8-11/h9-10H,3-8H2,1-2H3
【InChIKey】
CWNOIUTVJRWADX-UHFFFAOYSA-N
【Canonical SMILES】
CC12CC3CC(C1)CC(C3)(C2)C
【MOL File】
702-79-4.mol
Chemical and Physical Properties
【Appearance】
clear colourless liquid
【Density】
0.886
【Melting Point】
-30℃
【Boiling Point】
201.5℃
【Refractive Index】
1.477-1.479
【Flash Point】
52℃
【W(wǎng)ater】
Soluble in organic solvents,insoluble in water.
【Solubilities】
Insoluble
【Stability】
Stable. Incompatible with strong oxidizing agents. Flammable.
【Storage temp】
Keep away from sources of ignition. Store in a cool, dry place. Store in a tightly closed container.
【Computed Properties】
Molecular Weight:164.2872 [g/mol]
Molecular Formula:C12H20
XLogP3-AA:4.6
H-Bond Donor:0
H-Bond Acceptor:0
Rotatable Bond Count:0
Exact Mass:164.156501
MonoIsotopic Mass:164.156501
Topological Polar Surface Area:0
Heavy Atom Count:12
Formal Charge:0
Complexity:182
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Ring Count:4
Effective Rotor Count:1.2
Conformer Sampling RMSD:0.4
CID Conformer Count:1
Safety and Handling
【Hazard Codes】
F: Flammable;
【Risk Statements】
R10
【Safety Statements 】
S16
【HazardClass】
3
【Safety】
1,3-Dimethyladamantane (CAS NO.702-79-4): 
Hazard Codes:?FlammableF 
Risk Statements: 10
R10:Flammable. 
Safety Statements: 16?
S16:Keep away from sources of ignition. 
RIDADR UN: 1993 3/PG 3
WGK Germany: 3
HazardClass: 3 
PackingGroup: III
【PackingGroup 】
III
【Transport】
UN 1993 3/PG 3