Cas no 39832-36-5 (1-ethyl-3,7-dimethyl-3,7-dihydro-1H-purine-2,6-dione)
39832-36-5 structure
Product Name:1-ethyl-3,7-dimethyl-3,7-dihydro-1H-purine-2,6-dione
CAS No:39832-36-5
MF:C9H12N4O2
MW:208.21718120575
CID:924951
PubChem ID:93219
Update Time:2025-04-19
1-ethyl-3,7-dimethyl-3,7-dihydro-1H-purine-2,6-dione Chemical and Physical Properties
Names and Identifiers
-
- 1-ethyl-3,7-dimethyl-3,7-dihydro-1H-purine-2,6-dione
- 1-ethyl-3,7-dimethylpurine-2,6-dione
- 1H-purine-2,6-dione, 1-ethyl-3,7-dihydro-3,7-dimethyl-
- 5-26-13-00562 (Beilstein Handbook Reference)
- PD094031
- 1-Ethyl-3,7-dihydro-3,7-dimethyl-1H-purine-2,6-dione
- UNII-9T24XXI18T
- 9T24XXI18T
- 1H-Purine-2, 1-ethyl-3,7-dihydro-3,7-dimethyl-
- Theobromine, 1-ethyl-
- 1-Ethyl-3,7-dimethyl-3,7-dihydro-1H-purine-2,6-dione #
- 1-Ethyl derivative of Theobromine
- NSC515486
- 1-ethyl-3,7-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
- 39832-36-5
- CAS_93219
- NSC 515486
- BDBM82033
- NSC-515486
- SCHEMBL516446
- BRN 0225307
- Q27273150
- Athyltheobromin
- KRVVZPXPQUPXJE-UHFFFAOYSA-N
- 1-Ethyltheobromine
- NSC_93219
- 1-Ethyl theobromine
- DTXSID40192897
- 1-Ethyl-3,7-dimethyl-xanthine
-
- Inchi： 1S/C9H12N4O2/c1-4-13-8(14)6-7(10-5-11(6)2)12(3)9(13)15/h5H,4H2,1-3H3
- InChI Key： KRVVZPXPQUPXJE-UHFFFAOYSA-N
- SMILES： O=C1C2=C(N=CN2C)N(C)C(N1CC)=O
Computed Properties
- Exact Mass: 208.09616
- Monoisotopic Mass: 208.096
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 15
- Rotatable Bond Count: 1
- Complexity: 307
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: 0.3
- Topological Polar Surface Area: 58.4?2
Experimental Properties
- Density: 1.2480 (rough estimate)
- Melting Point: 156°C
- Boiling Point: 347.41°C (rough estimate)
- Flash Point: 208.4°C
- Refractive Index: 1.6590 (estimate)
- PSA: 58.44
1-ethyl-3,7-dimethyl-3,7-dihydro-1H-purine-2,6-dione Related Literature
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1. Fatty acid eutectic mixtures and derivatives from non-edible animal fat as phase change materials?Pau Gallart-Sirvent,Marc Martín,Gemma Villorbina,Mercè Balcells,Aran Solé,Luisa F. Cabeza,Ramon Canela-Garayoa RSC Adv., 2017,7, 24133-24139
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Yi Cao,Yujiao Xiahou,Lixiang Xing,Xiang Zhang,Hong Li,ChenShou Wu,Haibing Xia Nanoscale, 2020,12, 20456-20466
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Andreas Nenning,Manuel Holzmann,Jürgen Fleig,Alexander K. Opitz Mater. Adv., 2021,2, 5422-5431
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Olga Guselnikova,Gérard Audran,Jean-Patrick Joly,Andrii Trelin,Evgeny V. Tretyakov,Vaclav Svorcik,Oleksiy Lyutakov,Sylvain R. A. Marque Chem. Sci., 2021,12, 4154-4161
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Shintaro Takata,Yoshihiro Miura Phys. Chem. Chem. Phys., 2014,16, 24784-24789
39832-36-5 (1-ethyl-3,7-dimethyl-3,7-dihydro-1H-purine-2,6-dione) Related Products
- 83-67-0(Theobromine)
- 31542-63-9(1,3-Dipropyl-7-methylxanthine)
- 6493-05-6(Pentoxifylline)
- 26351-04-2(Caffeine-d3 (7-methyl-d3))
- 1028-33-7(1-N-Hexyltheobromine)
- 552-62-5(7-Methyl Xanthine)
- 188297-90-7(Paraxanthine-1-methyl-d3)
- 832-66-6(1,3,7,8-Tetramethylzanthine)
- 55242-64-3(3-Methyl-7-propylxanthine)
- 26351-03-1(Caffeine-d3 (1-methyl-d3))
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