1H-Purine-2,6-dione,1-butyl-3,7-dihydro-3,7-dimethyl-
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Names
[ CAS No. ]:
1143-30-2
[ Name ]:
1H-Purine-2,6-dione,1-butyl-3,7-dihydro-3,7-dimethyl-
[Synonym ]:
1-butyl-3,7-dimethyl-3,7-dihydro-purine-2,6-dione
1-Butyltheobromine
1-butyl-3,7-dimethylxanthine
1-n-Butyl-3,7-dimethylxanthine
1-Butyl-3,7-dimethyl-3,7-dihydro-purin-2,6-dion
1-butyl-3,7-dimethyl-1H-purine-2,6-(2H,6H)-dione
Theobromine,1-butyl
Chemical & Physical Properties
[ Density]:
1.29g/cm3
[ Boiling Point ]:
434.5ºC at 760 mmHg
[ Molecular Formula ]:
C11H16N4O2
[ Molecular Weight ]:
236.27000
[ Flash Point ]:
216.6ºC
[ Exact Mass ]:
236.12700
[ PSA ]:
61.82000
[ LogP ]:
0.23380
[ Vapour Pressure ]:
9.41E-08mmHg at 25°C
[ Index of Refraction ]:
1.624
Toxicological Information
CHEMICAL IDENTIFICATION
- RTECS NUMBER :
- XH2370000
- CHEMICAL NAME :
- Theobromine, 1-butyl-
- CAS REGISTRY NUMBER :
- 1143-30-2
- BEILSTEIN REFERENCE NO. :
- 0026680
- LAST UPDATED :
- 199612
- DATA ITEMS CITED :
- 3
- MOLECULAR FORMULA :
- C11-H16-N4-O2
- MOLECULAR WEIGHT :
- 236.31
- WISWESSER LINE NOTATION :
- T56 BN DN FNVNVJ B1 F1 H4
HEALTH HAZARD DATA
ACUTE TOXICITY DATA
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Intravenous
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 167 mg/kg
- TOXIC EFFECTS :
- Behavioral - convulsions or effect on seizure threshold
MUTATION DATA
- TYPE OF TEST :
- DNA inhibition
- TEST SYSTEM :
- Human Cells - not otherwise specified
- DOSE/DURATION :
- 4 mmol/L
- REFERENCE :
- BIOJAU Biophysical Journal. (Rockefeller Univ. Press, 1230 York Ave., New York, NY 10021) V.1- 1960- Volume(issue)/page/year: 35,665,1981
Safety Information
[ HS Code ]:
2933990090
Customs
[ HS Code ]: 2933990090
[ Summary ]:
2933990090. heterocyclic compounds with nitrogen hetero-atom(s) only. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:20.0%