CompoundList
Sign in
Cardiovascular and metabolic drugs

Theobromine

Also known as 3,7-Dimethylxanthine, Diurobromine, Theosalvose

CAS 83-67-0Formula C7H8N4O2Molar mass 180.17 g/molEC 201-494-2
GHS signal word: Warning. Pictograms: Harmful or irritant, Serious health hazard 111 suppliers listed
Get quotes Compare 111 suppliers
Theobromine chemical structure, C7H8N4O2, CAS 83-67-0
2D chemical structure

Key facts

What buyers check first

All properties
Appearance
Monoclinic needles (/crystalline structure is/ lamellar twining on 001 /axis/) from water
Melting point
357 °C
Boiling point
290 to 295
Density
1.522 g/cm³ at 20 °C, relative density: 1.522 at 20 °C
Solubility
In water, 330 mg/L at 25 °C
HS code
293979
Category
Cardiovascular and metabolic drugs
Illustrative photo, a shrink wrapped pallet of kraft paper sacks in a chemical plant
Typical packagingIllustrative packaging image, not the actual product

What is Theobromine?

Plain description, key identifiers and synonyms

Theobromine is a dimethylxanthine having the two methyl groups located at positions 3 and 7. A purine alkaloid derived from the cacao plant, it is found in chocolate, as well as in a number of other foods, and is a vasodilator, diuretic and heart stimulator. It has a role as a bronchodilator agent, a vasodilator agent, an adenosine receptor antagonist, a mouse metabolite, a plant metabolite, a food component and a human blood serum metabolite.

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name
3,7-dimethylpurine-2,6-dione
CAS number
83-67-0 CAS number cross-checkedOther or deprecated CAS: 519-41-5
EC number
201-494-2
Molecular formula
C7H8N4O2
UNII
OBD445WZ5P
MDL number
MFCD00022830
INCI name
THEOBROMINE
InChIKey
YAPQBXQYLJRXSA-UHFFFAOYSA-N
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)
SMILES (canonical and isomeric)
CN1C=NC2=C1C(=O)NC(=O)N2C

Synonyms

  • 3,7-Dimethylxanthine
  • Diurobromine
  • Theosalvose
  • Santheose
  • Teobromin
  • Theostene
  • 3,7-Dimethyl-3,7-dihydro-1H-purine-2,6-dione
  • Thesal
  • 3,7-dimethylpurine-2,6-dione
  • Xantheose
  • 3,7-Dihydro-3,7-dimethyl-1H-purine-2,6-dione
  • Theobrominum
  • 1H-Purine-2,6-dione, 3,7-dihydro-3,7-dimethyl-
  • SC 15090
  • 3,7-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
  • Thesodate
  • Theobromin
  • Xanthine, 3,7-dimethyl-
  • 2,6-Dihydroxy-3,7-dimethylpurine
  • 2,6-Dihydroxy-3,7-dimethyl-purine
  • 3,7-dimethyl-1H-purine-2,6-dione
  • DivK1c_000611
  • 3,7-Dimethyl-1H-purine-2,6(3H,7H)-dione
  • 3,7-Dimethyl-xanthin
  • 3,7-dimethyl-1,3,7-trihydropurine-2,6-dione
Show all 32 synonyms
  • Theobromine (natural)
  • Caffeine EP impurity D
  • Theobromine(20%)
  • 3,7-dimethylxanthin
  • THEOB
  • Theobromine (Standard)
  • 3,7-Dimethyl-xanthine

Physical and chemical properties

Measured values and descriptors computed from the structure

Physical and chemical properties

Measured values, check the supplier specification for your grade

Appearance
Monoclinic needles (/crystalline structure is/ lamellar twining on 001 /axis/) from waterexp.
Taste
Bitter tasting alkaloidexp.
Melting point
357 °Cexp.
Boiling point
290 to 295exp.
Density
1.522 g/cm³ at 20 °C, relative density: 1.522 at 20 °Cexp.
Solubility
In water, 330 mg/L at 25 °Cexp.

Values vary by grade. Ask suppliers for the COA or TDS of the batch you buy.

Computed descriptors

Calculated from the structure, useful for screening and formulation

Molecular weight
180.17 g/molcalc.
Exact mass
180.0647 Dacalc.
LogP (octanol/water)
-1.04calc.
Topological polar surface area
72.68 Ųcalc.
Hydrogen bond donors
1calc.
Hydrogen bond acceptors
3calc.
Rotatable bonds
0calc.
Heavy atoms
13calc.
Rings
2calc.
Aromatic rings
2calc.
Fraction sp3 carbons
0.29calc.
Formal charge
0calc.
Stereocentres
0calc.
Lipinski rule of five
Passes (0 violations)calc.

Calculated for screening. Confirm critical figures with the supplier.

Murcko scaffold

The ring system that remains when every side chain is removed

Murcko scaffold of this chemical, O=c1[nH]c(=O)c2[nH]cnc2[nH]1

O=c1[nH]c(=O)c2[nH]cnc2[nH]1

2 rings, 11 atoms, the Xanthine ring system.

1,880 other chemicals share this scaffold

Safety and hazards

GHS classification summary, not a safety data sheet

GHS signal word
Warning
GHS07: Harmful or irritant
Harmful or irritant
GHS08: Serious health hazard
Serious health hazard

Hazard statements

  • H302Harmful if swallowed.
  • H319Causes serious eye irritation.
  • H351Suspected of causing cancer.
Precautionary statements (12)
  • P203Obtain, read and follow all safety instructions before use.
  • P264Wash skin thoroughly after handling.
  • P264 + P265Wash skin thoroughly after handling. Do not touch eyes.
  • P270Do not eat, drink or smoke when using this product.
  • P280Wear protective gloves, protective clothing, eye protection and face protection.
  • P301 + P317If swallowed: Get medical help.
  • P305 + P351 + P338If in eyes: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.
  • P318If exposed or concerned, get medical advice.
  • P330Rinse mouth.
  • P337 + P317If eye irritation persists: Get medical help.
  • P405Store locked up.
  • P501Dispose of contents and container in accordance with local regulations.

GHS classification summary, not a safety data sheet (SDS). Classifications can differ by supplier, grade and concentration. Always check the supplier's SDS.

Full safety data and first aid

Theobromine suppliers

Sponsored listings first, then the documented ranking: membership, verification, replies, completeness, freshness and ratings

All 111 suppliers
30 of 30 offers

Suppliers marked Unclaimed profile have not claimed their profile yet. They are not verified by CompoundList, their offers are price on request and details may have changed, so please confirm them with the supplier. Company representatives can claim a profile with a business email on the company's own website domain. Our team verifies each claim and sends the result by email.

Where suppliers are based

111 suppliers in 17 countries

Send one request to many suppliers

Choose up to 10 suppliers or let us match your request. Compare quotes side by side, free.

Choose suppliersPost a request

Theobromine price

Indicative price range per kg from live supplier offers

No published prices right now

Suppliers quote this chemical on request. Send one free request and compare quotes side by side.

Get latest price

Uses and applications

What the substance is used for, by industry and function

Veterinary medication:.

Theobromine is used principally to make caffeine. Formerly, theobromine and its derivatives were used in diuretics, myocardial stimulants, vasodilators and smooth muscle relaxants. Theobromine salts (calcium salicylate, sodium salicylate and sodium acetate) were used previously to dilate coronary arteries at doses of 300 to 600 mg per day. There is no current therapeutic use of theobromine.

Reported uses (ppm):

Table: Reported uses (ppm): (Flavor and Extract Manufacturers' Association, 1994) [Table#6920].

Use classes: Cosmetics, Pharmaceuticals.

Cosmetic ingredient, INCI name THEOBROMINE(fragrance, skin conditioning)

Pharmacological actions

  • Bronchodilator Agents
  • Vasodilator Agents

Roles

  • adenosine receptor antagonist
  • animal metabolite
  • antagonist
  • bronchodilator agent
  • cardiovascular drug
  • eukaryotic metabolite
  • food component
  • human blood serum metabolite
  • human metabolite
  • mammalian metabolite
  • metabolite
  • mouse metabolite
  • pharmaceutical
  • physiological role
  • plant metabolite
  • vasodilator agent

Functional uses

  • Deodorizer
  • Flavouring and nutrient
  • Softener and conditioner

Cosmetic functions

  • Fragrance
  • Skin conditioning

How it is made

Extracted from the hulls of cacao beans which contains 0.7-1.2%

Regulatory status

Inventories, regulations and trade controls that list this substance

Health and food

  • EU cosmetic ingredient inventory

United States

  • TSCA inventory (USA)
    Status: Active in US commerce

HS code and trade data

Customs classification and reported world trade statistics

Global trade

World import and export statistics for the HS code Theobromine is traded under.

HS 2939.79Indicative HS code

Alkaloids of vegetal origin, other than cocaine, ecgonine, salts, esters and other derivatives, not elsewhere…

World exports in 2024
$701M
+18.9% vs 2023, imports $830M
2019 to 2024
Top exporters
  1. Switzerland * partner reported25.3%
  2. Germany21.4%
  3. India * partner reported14.9%
Top importers
  1. United States20.9%
  2. Germany14.7%
  3. Italy14.6%

* Partner reported figures, a lower bound.

Reported customs values in USD, not prices.Full trade data

The HS code shown for Theobromine is indicative (it was assigned by structure rules). Confirm the classification with your customs broker before shipping.

Frequently asked questions

Quick answers about Theobromine, based on the data on this page

What is Theobromine?

Theobromine is a dimethylxanthine having the two methyl groups located at positions 3 and 7. A purine alkaloid derived from the cacao plant, it is found in chocolate, as well as in a number of other foods, and is a vasodilator, diuretic and heart stimulator.

What is the CAS number of Theobromine?

The CAS registry number of Theobromine is 83-67-0. Other or deprecated CAS numbers: 519-41-5.

What is the molecular formula and weight of Theobromine?

The molecular formula of Theobromine is C7H8N4O2 and its molar mass is 180.17 g/mol.

What is Theobromine used for?

Veterinary medication:. Theobromine is used principally to make caffeine. Formerly, theobromine and its derivatives were used in diuretics, myocardial stimulants, vasodilators and smooth muscle relaxants.

Is Theobromine hazardous?

Theobromine carries the GHS signal word "Warning". Main hazards: harmful if swallowed, causes serious eye irritation, suspected of causing cancer. This summary is not an SDS, always read the supplier safety data sheet.

What is the HS code of Theobromine?

Theobromine is usually classified under HS code 293979 (Alkaloids, natural or reproduced by synthesis, and their salts, ethers, esters and other…). This is indicative, confirm it with your customs broker before shipping.

Where can I buy Theobromine?

CompoundList lists 111 suppliers of Theobromine in China, United States, India, United Kingdom and 13 more. Send one free request to get and compare quotes. Your contact details stay private until you accept a quote.

Where can I buy Theobromine in India?

10 suppliers in India list Theobromine on CompoundList. Filter the suppliers list by country and send a request to compare prices, grades and delivery times.

What is the price of Theobromine?

Suppliers quote Theobromine on request because prices depend on grade, purity, quantity and destination. A free request on CompoundList gets you several quotes to compare.

Guides for buyers

Practical guides that help when you source, ship or handle Theobromine

Get quotes for Theobromine

Post one free request with your grade, quantity and destination. Matching suppliers send quotes you can compare side by side.
Post a request Sell Theobromine
Data last updated 7 Oct 2026. Details may have changed, please confirm them with the supplier. Report an error on this page
Embed this structure on your websiteShow code

Paste this code into your page to show the 2D structure of Theobromine with a 3D view, its CAS number where known and a link back to this page. Free to use with the link kept.

<iframe src="https://www.compoundlist.com/embed/structure/theobromine-83-67-0" title="Theobromine structure on CompoundList" width="360" height="420" style="border:1px solid #E7E2DA;border-radius:12px;max-width:100%" loading="lazy" referrerpolicy="strict-origin-when-cross-origin"></iframe>
Preview the embed

Explore more in Cardiovascular and metabolic drugs or HS code 293979

111 suppliers
Free quotes, contact stays private
Get quotes