MilliporeSigma
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42993

Supelco

Theobromine

analytical standard

Synonym(s):
2,6-Dihydroxy-3,7-dimethylpurine, 3,7-Dihydro-3,7-dimethyl-1H-purine-2,6-dione, 3,7-Dimethylxanthine
Empirical Formula (Hill Notation):
C7H8N4O2
CAS Number:
Molecular Weight:
180.16
Beilstein:
16464
EC Number:
MDL number:
PubChem Substance ID:

grade

analytical standard

Quality Level

assay

≥99.0% (HPLC)

shelf life

limited shelf life, expiry date on the label

technique(s)

HPLC: suitable
gas chromatography (GC): suitable

mp

345-350 °C

suitability

conforms to structure for Infrared spectrum

application(s)

cleaning products
cosmetics
flavors and fragrances
food and beverages
personal care

format

neat

SMILES string

[H]N1C(N(C)C2=C(N(C)C=N2)C1=O)=O

InChI

1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13)

InChI key

YAPQBXQYLJRXSA-UHFFFAOYSA-N

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General description

Theobromine is an active bronchodilator drug ingredient used in the treatment of acute and chronic asthma. It is a naturally present alkaloid in a wide variety of foods and beverages, such as coffee, cocoa, tea, yerba mate and energizing drinks.

Application

Refer to the product′s Certificate of Analysis for more information on a suitable instrument technique. Contact Technical Service for further support.
Theobromine may be used as a reference standard for the determination of theobromine metabolites in human plasma and urine after consumption of soluble cocoa products with different methylxanthine contents by high-performance liquid chromatography and diode array detection (HPLC-DAD) method.

Biochem/physiol Actions

Phosphosdiesterase inhibitor; weak adenosine receptor antagonist; diuretic; smooth muscle relaxant.

Pictograms

Exclamation markHealth hazard

Signal Word

Warning

Hazard Statements

Hazard Classifications

Acute Tox. 4 Oral - Carc. 2 - Eye Irrit. 2

Storage Class Code

11 - Combustible Solids

WGK

WGK 1

Flash Point(F)

Not applicable

Flash Point(C)

Not applicable

Certificate of Analysis

Enter Lot Number to search for Certificate of Analysis (COA).

Certificate of Origin

Enter Lot Number to search for Certificate of Origin (COO).

More Documents

SDS

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