1-Butyl theobromine
Names
Chemical & Physical Properties
[ Density]:
1.28g/cm3
[ Boiling Point ]:
442.4ºC at 760mmHg
[ Molecular Formula ]:
C11H14N4O2
[ Molecular Weight ]:
234.25400
[ Flash Point ]:
221.3ºC
[ Exact Mass ]:
234.11200
[ PSA ]:
61.82000
[ LogP ]:
0.00980
[ Index of Refraction ]:
1.624
Toxicological Information
CHEMICAL IDENTIFICATION
- RTECS NUMBER :
- XH2360000
- CHEMICAL NAME :
- Theobromine, 1-(2'-butenyl)-
- CAS REGISTRY NUMBER :
- 63906-57-0
- LAST UPDATED :
- 199009
- DATA ITEMS CITED :
- 3
- MOLECULAR FORMULA :
- C11-H14-N4-O2
- MOLECULAR WEIGHT :
- 234.29
- WISWESSER LINE NOTATION :
- T56 BN DN FNVNVJ B1 F1 H2U2
HEALTH HAZARD DATA
ACUTE TOXICITY DATA
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Oral
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 667 mg/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- REFERENCE :
- JPETAB Journal of Pharmacology and Experimental Therapeutics. (Williams & Wilkins Co., 428 E. Preston St., Baltimore, MD 21202) V.1- 1909/10- Volume(issue)/page/year: 116,343,1956
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Intraperitoneal
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 230 mg/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- REFERENCE :
- JPETAB Journal of Pharmacology and Experimental Therapeutics. (Williams & Wilkins Co., 428 E. Preston St., Baltimore, MD 21202) V.1- 1909/10- Volume(issue)/page/year: 116,343,1956
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Intravenous
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 95 mg/kg
- TOXIC EFFECTS :
- Behavioral - convulsions or effect on seizure threshold
- REFERENCE :
- JPETAB Journal of Pharmacology and Experimental Therapeutics. (Williams & Wilkins Co., 428 E. Preston St., Baltimore, MD 21202) V.1- 1909/10- Volume(issue)/page/year: 86,113,1946