1H-Purine-2,6-dione,3,7-dihydro-3,7-dimethyl-1-(3-methylbutyl)-
- 中文别名：3,7-二甲基-1-(3-甲基丁基)嘌呤-2,6-二酮
- 英文别名：3,7-dimethyl-1-(3-methylbutyl)purine-2,6-dione;
1-Isoamyl-3,7-dimethylxanthine;
Theobromine,1-isopentyl;
1-Isoamyltheobromine
- CAS No.：1024-65-3
- 分子式：
C12H18N4O2
- 分子量：250.34
- 精确分子量：250.14300
- PSA：61.82000
- 分子结构式：
物化性质
- 密度：
- 1.27g/cm3
- 沸点：
- 436.1ºC at 760mmHg
- 闪点：
- 217.6ºC
- 折射率：
- 1.613
- 蒸汽压：
- 8.29E-08mmHg at 25°C
安全信息
- 密度：
- 1.27g/cm3
- 沸点：
- 436.1ºC at 760mmHg
- 闪点：
- 217.6ºC
- 折射率：
- 1.613
- 蒸汽压：
- 8.29E-08mmHg at 25°C
毒理性
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
