1-Butyl theobromine

Modify Date: 2024-01-11 17:36:20

1-Butyl theobromine Structure
1-Butyl theobromine structure
Common Name 1-Butyl theobromine
CAS Number 63906-57-0 Molecular Weight 234.25400
Density 1.28g/cm3 Boiling Point 442.4ºC at 760mmHg
Molecular Formula C11H14N4O2 Melting Point N/A
MSDS N/A Flash Point 221.3ºC

 Names

Name 1-but-2-enyl-3,7-dimethylpurine-2,6-dione
Synonym More Synonyms

 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

 Synonyms

1-Crotyl theobromine
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