1-Isoamyl theobromine

Modify Date: 2025-08-26 15:34:44

1-Isoamyl theobromine structure	Common Name	1-Isoamyl theobromine
	CAS Number	1024-65-3	Molecular Weight	250.29700
	Density	1.27g/cm3	Boiling Point	436.1ºC at 760mmHg
	Molecular Formula	C₁₂H₁₈N₄O₂	Melting Point	N/A
	MSDS	N/A	Flash Point	217.6ºC

Name	3,7-dimethyl-1-(3-methylbutyl)purine-2,6-dione
Synonym	More Synonyms

Density	1.27g/cm3
Boiling Point	436.1ºC at 760mmHg
Molecular Formula	C₁₂H₁₈N₄O₂
Molecular Weight	250.29700
Flash Point	217.6ºC
Exact Mass	250.14300
PSA	61.82000
LogP	0.47980
Vapour Pressure	8.29E-08mmHg at 25°C
Index of Refraction	1.613
InChIKey	VLJKEQVJDMCCRE-UHFFFAOYSA-N
SMILES	CC(C)CCn1c(=O)c2c(ncn2C)n(C)c1=O

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

1-Isoamyl-3,7-dimethylxanthine

Theobromine,1-isopentyl

1-Isoamyltheobromine

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