Substance
- Substance Name: theobromine
- Formula: C7H8N4O2
- Molecular Weight: 180.16 g/mol
- Identifiers:
- casrn: 83-67-0
- pubchemId: 5429
- iupacname: 3,7-dimethylpurine-2,6-dione
- inchi: InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13)
- inchikey: YAPQBXQYLJRXSA-UHFFFAOYSA-N
- csmiles: CN1C=NC2=C1C(=O)NC(=O)N2C
- ismiles: CN1C=NC2=C1C(=O)NC(=O)N2C
- wikidataId: Q206844
- chemspiderId: 5236
- dsstoxcmpId: DTXCID506132
- chemblId: CHEMBL1114
- ecnumber: 201-494-2
theobromine
Systems and Datasets
- theobromine + water (Datasets: 6)
- Dataset 13 in paper 10.1021/acs.jced.6b00273 (Dataseries: 4, Datapoints: 32, Quantity: Mass density)
- Dataset 14 in paper 10.1021/acs.jced.6b00273 (Dataseries: 4, Datapoints: 32, Quantity: Dynamic viscosity)
- Dataset 7 in paper 10.1021/acs.jced.7b00065 (Dataseries: 1, Datapoints: 5, Quantity: Mole fraction)
- Dataset 15 in paper 10.1021/acs.jced.7b00520 (Dataseries: 4, Datapoints: 32, Quantity: Mass density)
- Dataset 16 in paper 10.1021/acs.jced.7b00520 (Dataseries: 4, Datapoints: 32, Quantity: Dynamic viscosity)
- Dataset 14 in paper 10.1016/j.jct.2014.05.005 (Dataseries: 1, Datapoints: 6, Quantity: Mole fraction)
- theobromine + methanol (Datasets: 1)
- Dataset 8 in paper 10.1021/acs.jced.7b00065 (Dataseries: 1, Datapoints: 5, Quantity: Mole fraction)
- theobromine + 1-propanol (Datasets: 1)
- Dataset 10 in paper 10.1021/acs.jced.7b00065 (Dataseries: 1, Datapoints: 5, Quantity: Mole fraction)
- theobromine + ethyl acetate (Datasets: 1)
- Dataset 15 in paper 10.1021/acs.jced.7b00065 (Dataseries: 1, Datapoints: 5, Quantity: Mole fraction)
- theobromine + acetone (Datasets: 1)
- Dataset 16 in paper 10.1021/acs.jced.7b00065 (Dataseries: 1, Datapoints: 5, Quantity: Mole fraction)
- 1H-purine-2,6-dione, 3,7-dihydro-3,7-dimethyl- + sodium chloride + water (Datasets: 2)
- Dataset 5 in paper 10.1021/acs.jced.6b00273 (Dataseries: 4, Datapoints: 192, Quantity: Mass density)
- Dataset 6 in paper 10.1021/acs.jced.6b00273 (Dataseries: 4, Datapoints: 192, Quantity: Dynamic viscosity)
- 1H-purine-2,6-dione, 3,7-dihydro-3,7-dimethyl- + ethanol (Datasets: 2)
- Dataset 9 in paper 10.1021/acs.jced.7b00065 (Dataseries: 1, Datapoints: 5, Quantity: Mole fraction)
- Dataset 15 in paper 10.1016/j.jct.2014.05.005 (Dataseries: 1, Datapoints: 6, Quantity: Mole fraction)
- 1H-purine-2,6-dione, 3,7-dihydro-3,7-dimethyl- + magnesium chloride + water (Datasets: 2)
- Dataset 7 in paper 10.1021/acs.jced.7b00520 (Dataseries: 4, Datapoints: 192, Quantity: Mass density)
- Dataset 8 in paper 10.1021/acs.jced.7b00520 (Dataseries: 4, Datapoints: 192, Quantity: Dynamic viscosity)
- 1H-purine-2,6-dione, 3,7-dihydro-3,7-dimethyl- + water + L-leucine methyl ester bis(trifluoromethylsulfonyl)imide (Datasets: 1)
- Dataset 56 in paper 10.1016/j.jct.2013.02.011 (Dataseries: 1, Datapoints: 1, Quantity: Amount concentration)
- L-leucine ethyl ester bis(trifluoromethylsulfonyl)imide + 1H-purine-2,6-dione, 3,7-dihydro-3,7-dimethyl- + water (Datasets: 1)
- Dataset 57 in paper 10.1016/j.jct.2013.02.011 (Dataseries: 1, Datapoints: 1, Quantity: Amount concentration)
- glycine benzyl ester bis(trifluoromethylsulfonyl)imide + 1H-purine-2,6-dione, 3,7-dihydro-3,7-dimethyl- + water (Datasets: 1)
- Dataset 58 in paper 10.1016/j.jct.2013.02.011 (Dataseries: 1, Datapoints: 1, Quantity: Amount concentration)
- L-phenylglycine methyl ester bis(trifluoromethylsulfonyl)imide + 1H-purine-2,6-dione, 3,7-dihydro-3,7-dimethyl- + water (Datasets: 1)
- Dataset 59 in paper 10.1016/j.jct.2013.02.011 (Dataseries: 1, Datapoints: 1, Quantity: Amount concentration)
- 1H-purine-2,6-dione, 3,7-dihydro-3,7-dimethyl- + water + methyl L-phenylalaninate, comp. with bis(trifluoromethylsulfonyl)imide (Datasets: 1)
- Dataset 60 in paper 10.1016/j.jct.2013.02.011 (Dataseries: 1, Datapoints: 1, Quantity: Amount concentration)
- 1H-purine-2,6-dione, 3,7-dihydro-3,7-dimethyl- + water + L-phenylalanine ethyl ester bis(trifluoromethylsulfonyl)imide (Datasets: 1)
- Dataset 61 in paper 10.1016/j.jct.2013.02.011 (Dataseries: 1, Datapoints: 1, Quantity: Amount concentration)
- 1H-purine-2,6-dione, 3,7-dihydro-3,7-dimethyl- + octan-1-ol (Datasets: 1)
- Dataset 16 in paper 10.1016/j.jct.2014.05.005 (Dataseries: 1, Datapoints: 4, Quantity: Mole fraction)