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Theobromine

Catalog Number

ACM83670

CAS

83-67-0

Structure

IUPAC Name

3,7-Dimethylpurine-2,6-dione

Synonyms

3,7-Dimethyl-xanthin

Molecular Weight

180.16

Molecular Formula

C7H8N4O2

Canonical SMILES

CN1C=NC2=C1C(=O)NC(=O)N2C

InChI

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

Boiling Point

312.97 °C

Melting Point

345-350 °C

Flash Point

290-295 °C

Purity

98%

Density

1.50 g/cm³

Solubility

Slightly soluble in water

Appearance

White solid

Storage

Inert atmosphere, room temperature

Active Content

95%

Physical State

Solid

Typical Applications

Use as dispersing agent, emulsion stabilizer.
Use as anticorrosive agent.
Use as antistatic agent.

MSDS

Download MSDS

COA

Download COA

Spec Sheet

Download Spec Sheet

Custom Q&A

What is the molecular formula of theobromine?

The molecular formula of theobromine is C7H8N4O2.

What is the molecular weight of theobromine?

The molecular weight of theobromine is 180.16 g/mol.

What is the IUPAC name of theobromine?

The IUPAC name of theobromine is 3,7-dimethylpurine-2,6-dione.

What is the InChIKey of theobromine?

The InChIKey of theobromine is YAPQBXQYLJRXSA-UHFFFAOYSA-N.

What is the chemical structure of theobromine?

The chemical structure of theobromine is CN1C=NC2=C1C(=O)NC(=O)N2C.

What are some synonyms for theobromine?

Some synonyms for theobromine include 3,7-Dimethylxanthine and Diurobromine.

What is the role of theobromine as described in the reference?

Theobromine is described as an adenosine receptor antagonist, a vasodilator, diuretic, and heart stimulator.

What is the pH of a saturated solution of theobromine in water?

The pH of a saturated solution of theobromine in water is 5.5-7.

What is the primary source of theobromine?

The primary source of theobromine is Theobroma cacao (cacao bean) and other plants.

What are some potential uses of theobromine according to its description?

Some potential uses of theobromine include as a bronchodilator, vasodilator, and diuretic, with weaker activity compared to theophylline.

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