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73747-35-0

73747-35-0 structure
73747-35-0 structure

Name 1,3,7-trimethyl-8-(3-methylbutylsulfanyl)purine-2,6-dione
Synonyms 8-(Isopentylthio)caffeine
8-[(3-methylbutyl)sulfanyl]caffeine
CAFFEINE,8-(ISOPENTYLTHIO)
Density 1.3g/cm3
Boiling Point 467.2ºC at 760 mmHg
Molecular Formula C13H20N4O2S
Molecular Weight 296.38900
Flash Point 236.3ºC
Exact Mass 296.13100
PSA 87.12000
LogP 1.10890
Index of Refraction 1.631

CHEMICAL IDENTIFICATION

RTECS NUMBER :
EV6570000
CHEMICAL NAME :
Caffeine, 8-(isopentylthio)-
CAS REGISTRY NUMBER :
73747-35-0
LAST UPDATED :
197901
DATA ITEMS CITED :
1
MOLECULAR FORMULA :
C13-H20-N4-O2-S
MOLECULAR WEIGHT :
296.43
WISWESSER LINE NOTATION :
T56 BN DN FNVNVJ B1 CS2Y1&1 F1 H1

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intravenous
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
32 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
CSLNX* U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. (Aberdeen Proving Ground, MD 21010) Volume(issue)/page/year: NX#02443
Precursor  2

DownStream  0