1-Isoamyl theobromine
Names
[ CAS No. ]:
1024-65-3
[ Name ]:
1-Isoamyl theobromine
[Synonym ]:
1-Isoamyl-3,7-dimethylxanthine
Theobromine,1-isopentyl
1-Isoamyltheobromine
Chemical & Physical Properties
[ Density]:
1.27g/cm3
[ Boiling Point ]:
436.1ºC at 760mmHg
[ Molecular Formula ]:
C12H18N4O2
[ Molecular Weight ]:
250.29700
[ Flash Point ]:
217.6ºC
[ Exact Mass ]:
250.14300
[ PSA ]:
61.82000
[ LogP ]:
0.47980
[ Vapour Pressure ]:
8.29E-08mmHg at 25°C
[ Index of Refraction ]:
1.613
Toxicological Information
CHEMICAL IDENTIFICATION
- RTECS NUMBER :
- XH2390000
- CHEMICAL NAME :
- Theobromine, 1-isopentyl-
- CAS REGISTRY NUMBER :
- 1024-65-3
- LAST UPDATED :
- 199009
- DATA ITEMS CITED :
- 3
- MOLECULAR FORMULA :
- C12-H18-N4-O2
- MOLECULAR WEIGHT :
- 250.34
- WISWESSER LINE NOTATION :
- T56 BN DN FNVNVJ B1 F1 HY2&2
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 :
- 772 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 :
- 222 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 :
- 200 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