1-Crotyl theobromine

Base Information

• Chemical Name: 1-Crotyl theobromine
• CAS No.: 63906-57-0
• Molecular Formula: C11H14 N4 O2
• Molecular Weight: 234.29
• NSC Number: 74795
• Nikkaji Number: J130.153E
• Wikidata: Q76085435
• Mol file: 63906-57-0.mol

Synonyms:1-Crotyl theobromine;63906-57-0;1-Butyl theobromine;Theobromine, 1-(2'-butenyl)-;NSC 74795;1H-Purine-2,6-dione, 1-(2-butenyl)-3,7-dihydro-3,7-dimethyl-;SCHEMBL11213742;NSC74795;NSC-74795;1H-Purine-2, 1-(2-butenyl)-3,7-dihydro-3,7-dimethyl-

Chemical Property of 1-Crotyl theobromine

Chemical Property:

• Vapor Pressure: 5.04E-08mmHg at 25°C
• Refractive Index: 1.6000 (estimate)
• Boiling Point: 442.4°Cat760mmHg
• Flash Point: 221.3°C
• PSA: 61.82000
• Density: 1.28g/cm³
• LogP: 0.00980
• XLogP3: 0.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 234.11167570
• Heavy Atom Count: 17
• Complexity: 369

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• 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