63906-57-0

63906-57-0 structure
63906-57-0 structure
  • Name: 1-Butyl theobromine
  • Chemical Name: 1-but-2-enyl-3,7-dimethylpurine-2,6-dione
  • CAS Number: 63906-57-0
  • Molecular Formula: C11H14N4O2
  • Molecular Weight: 234.25400
  • Create Date: 2016-07-16 11:07:03
  • Modify Date: 2024-01-11 17:36:20

Name 1-but-2-enyl-3,7-dimethylpurine-2,6-dione
Synonyms 1-Crotyl theobromine
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

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