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1H-Purine-2,6-dione,1-(2-buten-1-yl)-3,7-dihydro-3,7-dimethyl- (63906-57-0)

Identification
Name:1H-Purine-2,6-dione,1-(2-buten-1-yl)-3,7-dihydro-3,7-dimethyl-
Synonyms:1H-Purine-2,6-dione,1-(2-butenyl)-3,7-dihydro-3,7-dimethyl- (9CI); NSC 74795
CAS:63906-57-0
Molecular Formula: C11H14 N4 O2
Molecular Weight: 234.29
InChI: InChI=1/C11H14N4O2/c1-4-5-6-15-10(16)8-9(12-7-13(8)2)14(3)11(15)17/h4-5,7H,6H2,1-3H3
Molecular Structure: (C11H14N4O2) 1H-Purine-2,6-dione,1-(2-butenyl)-3,7-dihydro-3,7-dimethyl- (9CI); NSC 74795
Properties
Flash Point: 221.3°C
Boiling Point: 442.4°Cat760mmHg
Density:1.28g/cm3
Refractive index:1.624
Specification:

Descriptors computed from structure, you can know some information about 1-Butyl theobromine (CAS NO.63906-57-0) :
Canonical SMILES: CC=CCN1C(=O)C2=C(N=CN2C)N(C1=O)C
Isomeric SMILES: C/C=C/CN1C(=O)C2=C(N=CN2C)N(C1=O)C
InChI: InChI=1S/C11H14N4O2/c1-4-5-6-15-10(16)8-9(12-7-13(8)2)14(3)11(15)17/h4-
5,7H,6H2,1-3H3/b5-4+
InChIKey: NEXDOZRNANHHKQ-SNAWJCMRSA-N

Flash Point: 221.3°C
Safety Data
 

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