1-Allyl-3-isobutyl-8-methylxanthine

Modify Date: 2025-08-25 17:17:43

1-Allyl-3-isobutyl-8-methylxanthine structure	Common Name	1-Allyl-3-isobutyl-8-methylxanthine
	CAS Number	81250-17-1	Molecular Weight	262.30800
	Density	1.195g/cm3	Boiling Point	480.8ºC at 760 mmHg
	Molecular Formula	C₁₃H₁₈N₄O₂	Melting Point	N/A
	MSDS	N/A	Flash Point	244.6ºC

Name	8-methyl-3-(2-methylpropyl)-1-prop-2-enyl-7H-purine-2,6-dione
Synonym	More Synonyms

Density	1.195g/cm3
Boiling Point	480.8ºC at 760 mmHg
Molecular Formula	C₁₃H₁₈N₄O₂
Molecular Weight	262.30800
Flash Point	244.6ºC
Exact Mass	262.14300
PSA	72.68000
LogP	1.03670
Index of Refraction	1.558
InChIKey	LZKYSPPBMXPEBI-UHFFFAOYSA-N
SMILES	C=CCn1c(=O)c2[nH]c(C)nc2n(CC(C)C)c1=O

CHEMICAL IDENTIFICATION

RTECS NUMBER :: UO8438527

CHEMICAL NAME :: 1H-Purine-2,6-dione, 3,7-dihydro-8-methyl-3-(2-methylpropyl)-1-(2-propenyl )-

CAS REGISTRY NUMBER :: 81250-17-1

LAST UPDATED :: 199806

DATA ITEMS CITED :: 2

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :: LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :: Oral

SPECIES OBSERVED :: Rodent - rat

DOSE/DURATION :: 17 mg/kg

TOXIC EFFECTS :: Details of toxic effects not reported other than lethal dose value

REFERENCE :: USXXAM United States Patent Document. (U.S. Patent Office, Box 9, Washington, DC 20231) Volume(issue)/page/year: #4581451

TYPE OF TEST :: LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :: Oral

SPECIES OBSERVED :: Rodent - mouse

DOSE/DURATION :: 49 mg/kg

TOXIC EFFECTS :: Details of toxic effects not reported other than lethal dose value

REFERENCE :: USXXAM United States Patent Document. (U.S. Patent Office, Box 9, Washington, DC 20231) Volume(issue)/page/year: #4581451

1-allyl-3-isobutyl-8-methyl xanthine

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China
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Dayang Chem (Hangzhou) Co., Ltd.
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Product Name: 1-Allyl-3-isobutyl-8-methylxanthine
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Purity: 98.0%
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