Theobromine

CAS 83-67-0C7H8N4O2MW 180.16

Theobromine (CAS 83-67-0) — formula C7H8N4O2, molecular weight 180.16.

Product Overview

CAS Number	83-67-0
Molecular Formula	C7H8N4O2
Molecular Weight	180.16
Melting Point	675 °F (NTP, 1992)
Boiling Point	Sublimes 290-295 °C
LogP	-0.78
Applications	Uses: CIR ingredient: Theobromine, MEDICATION, MEDICATION (VET), 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 (kg, approx.) in Germany (2009): >10, Consumption (g per capita, approx.) in Germany (2009): 0.000122, Calculated removal (%): 75.1, Use Classification: Cosmetics -> Skin conditioning, Pharmaceuticals, Methods of Manufacturing: ... Extracted from the hulls of cacao beans which contains 0.7-1.2%, Formulations, Preparations: Double salt or mixture of calcium theobromine and calcium salicylate. Contains no less than 44% theobromine., Calcium salicyclate, Equimolar mixture of sodium theobromine and sodium acetate, containing 1 H2O. Theobromine 59.6%, anhydrous sodium acetate 27.1%., Sodium acetate, Equimolar mixture of sodium theobromine and sodium salicylate, containing 1H2O. Theobromine 47.3%, sodium salicylate 42.1%., Sodium salicylate, General Manufacturing Information: 1H-Purine-2, 6-dione, 3, 7-dihydro-3, 7-dimethyl-: ACTIVE, Alkaloid found in cocoa and chocolate products.

Applications

Documented applications: Uses: CIR ingredient: Theobromine, MEDICATION, MEDICATION (VET), 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 (kg, approx.) in Germany (2009): >10, Consumption (g per capita, approx.) in Germany (2009): 0.000122, Calculated removal (%): 75.1, Use Classification: Cosmetics -> Skin conditioning, Pharmaceuticals, Methods of Manufacturing: ... Extracted from the hulls of cacao beans which contains 0.7-1.2%, Formulations, Preparations: Double salt or mixture of calcium theobromine and calcium salicylate. Contains no less than 44% theobromine., Calcium salicyclate, Equimolar mixture of sodium theobromine and sodium acetate, containing 1 H2O. Theobromine 59.6%, anhydrous sodium acetate 27.1%., Sodium acetate, Equimolar mixture of sodium theobromine and sodium salicylate, containing 1H2O. Theobromine 47.3%, sodium salicylate 42.1%., Sodium salicylate, General Manufacturing Information: 1H-Purine-2, 6-dione, 3, 7-dihydro-3, 7-dimethyl-: ACTIVE, Alkaloid found in cocoa and chocolate products..

Technical Profile

What this product is

Theobromine is a chemical compound with CAS registry number 83-67-0 and molecular formula C7H8N4O2 (molecular weight 180.16).

Identification

CAS number: 83-67-0

Its molecular formula C7H8N4O2 comprises 7 C, 8 H, 4 N, 2 O atoms.

Also known as: Theobromine · 可可碱

Frequently Asked Questions

What is the CAS number of Theobromine?

The CAS registry number of Theobromine is 83-67-0.

What is the molecular formula and molecular weight of Theobromine?

Molecular formula C7H8N4O2, molecular weight 180.16.

What other names is Theobromine known by?

It is also registered under: Theobromine, 可可碱.

What are the documented applications of Theobromine?

Recorded applications: Uses: CIR ingredient: Theobromine, MEDICATION, MEDICATION (VET), 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 (kg, approx.) in Germany (2009): >10, Consumption (g per capita, approx.) in Germany (2009): 0.000122, Calculated removal (%): 75.1, Use Classification: Cosmetics -> Skin conditioning, Pharmaceuticals, Methods of Manufacturing: ... Extracted from the hulls of cacao beans which contains 0.7-1.2%, Formulations, Preparations: Double salt or mixture of calcium theobromine and calcium salicylate. Contains no less than 44% theobromine., Calcium salicyclate, Equimolar mixture of sodium theobromine and sodium acetate, containing 1 H2O. Theobromine 59.6%, anhydrous sodium acetate 27.1%., Sodium acetate, Equimolar mixture of sodium theobromine and sodium salicylate, containing 1H2O. Theobromine 47.3%, sodium salicylate 42.1%., Sodium salicylate, General Manufacturing Information: 1H-Purine-2, 6-dione, 3, 7-dihydro-3, 7-dimethyl-: ACTIVE, Alkaloid found in cocoa and chocolate products..

PubChem Public Data

Independent reference data for Theobromine (CAS 83-67-0), compiled from public chemistry databases.

Registry identifiers across databases

CAS Registry Number	83-67-0
PubChem CID	5429
Molecular formula	C7H8N4O2
IUPAC name	3,7-dimethylpurine-2,6-dione
UNII (FDA)	OBD445WZ5P
FEMA number	3591

Computed descriptors

Molecular Weight	180.16
XLogP3	-0.8
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	0
Exact Mass	180.06472551
Monoisotopic Mass	180.06472551
Topological Polar Surface Area	67.2
Heavy Atom Count	13

Physicochemical values on record

Boiling Point	Sublimes 290-295 °C
Melting Point	675 °F (NTP, 1992)
Melting Point	357
Melting Point	357 °C
Solubility	330
Solubility	In water, 330 mg/L at 25 °C
Solubility	0.33 mg/mL at 25 °C
LogP	-0.78
LogP	log Kow = -0.78
LogP	-0.82

Documented uses on record

Synonyms and trade names

theobromine; 83-67-0; 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; FEMA No. 3591; 3,7-Dihydro-3,7-dimethyl-1H-purine-2,6-dione; Theobrominum; 1H-Purine-2,6-dione, 3,7-dihydro-3,7-dimethyl-

Regulatory listings held on file

Regulatory & Food Contact	EU Flavoring substances FDA Substance added to food: FLAVORING AGENT OR ADJUVANT Flavoring Agents Scientific procedures At the notifier's request, FDA ceased to evaluate this notice Theocorp Holding Company, LLC

GHS hazard classification

Reported hazard statements	H302 (98.6%), H319 (47.7%), H351 (28.5%), H341, H360, H370

H302 (98.6%): Harmful if swallowed [Warning Acute toxicity, oral]

H319 (47.7%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]

What the public record says

Theobromine · CAS 83-67-0 · C7H8N4O2. UNII OBD445WZ5P. Boiling Point: Sublimes 290-295 °C; Melting Point: 675 °F (NTP, 1992); Melting Point: 357.

Physical description and handling notes

Source: PubChem / Wikidata; the batch COA governs where values differ.