1-Butyl theobromine

Modify Date: 2025-08-27 22:50:12

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

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

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
InChIKey	NEXDOZRNANHHKQ-SNAWJCMRSA-N
SMILES	CC=CCn1c(=O)c2c(ncn2C)n(C)c1=O

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

1-Crotyl theobromine

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Shanghai Nianxing Industrial Co., Ltd
China
Product Name: Palmitic acid
Price: Check
Purity: 98.0%
Delivery: 10 Day
Contact: Yang
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Dayang Chem (Hangzhou) Co., Ltd.
China
Product Name: 1-Butyl theobromine
Price: $Inquiry/100g $Inquiry/1kg $Inquiry/100kg $Inquiry/1000kg
Purity: 98.0%
Delivery: Inquiry
Contact: Ms Wang
Email: enquiry@dycnchem.com

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