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1H-Purine-2,6-dione,3,7-dihydro-3,7-dimethyl-1-(3-methylbutyl)- (1024-65-3)

Identification
Name:1H-Purine-2,6-dione,3,7-dihydro-3,7-dimethyl-1-(3-methylbutyl)-
Synonyms:Theobromine,1-isopentyl- (6CI,7CI,8CI); 1-Isoamyl-3,7-dimethylxanthine; NSC 3112
CAS:1024-65-3
Molecular Formula: C12H18 N4 O2
Molecular Weight: 250.34
InChI: InChI=1/C12H18N4O2/c1-8(2)5-6-16-11(17)9-10(13-7-14(9)3)15(4)12(16)18/h7-8H,5-6H2,1-4H3
Molecular Structure: (C12H18N4O2) Theobromine,1-isopentyl- (6CI,7CI,8CI); 1-Isoamyl-3,7-dimethylxanthine; NSC 3112
Properties
Flash Point: 217.6°C
Boiling Point: 436.1°Cat760mmHg
Density:1.27g/cm3
Refractive index:1.613
Specification:

Descriptors computed from structure, you can know some information about 1-Isoamyl theobromine (CAS NO.1024-65-3) :
Canonical SMILES: CC(C)CCN1C(=O)C2=C(N=CN2C)N(C1=O)C
InChI: InChI=1S/C12H18N4O2/c1-8(2)5-6-16-11(17)9-10(13-7-14(9)3)15(4)12(16)18/
h7-8H,5-6H2,1-4H3
InChIKey: VLJKEQVJDMCCRE-UHFFFAOYSA-N

Flash Point: 217.6°C
Safety Data
 

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