Theobromine

Description

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

Identification

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
Formal Charge	0

Physical & Chemical Properties

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

Physical description & handling notes

• Theobromine is an odorless white crystalline powder. Bitter taste. pH (saturated solution in water): 5.5-7. (NTP, 1992)
• Solid
• Monoclinic needles (/crystalline structure is/ lamellar twining on 001 /axis/) from water
• White powder or monoclinic needles
• Bitter tasting alkaloid
• Sublimes at 554-563 °F (NTP, 1992)

Regulatory Status

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

Documented Uses

• 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.
• 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
• ... Extracted from the hulls of cacao beans which contains 0.7-1.2%
• 1H-Purine-2,6-dione, 3,7-dihydro-3,7-dimethyl-: ACTIVE

Synonyms

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-

Frequently Asked Questions

What are the CAS number and molecular formula of Theobromine?

CAS 83-67-0; molecular formula C7H8N4O2; molecular weight — g/mol.

What other names is Theobromine known by?

theobromine, 83-67-0, 3,7-Dimethylxanthine, Diurobromine, Theosalvose, Santheose.

What is the regulatory status of Theobromine?

Documented regulatory listings: EU Flavoring substances; FDA Substance added to food: FLAVORING AGENT OR ADJUVANT; Flavoring Agents.

Is Theobromine classified as hazardous?

Hazard statements reported: H302, H319, H351, H341, H360.

What are the key physical properties of Theobromine?

Boiling Point: Sublimes 290-295 °C; Melting Point: 675 °F (NTP, 1992); Melting Point: 357; Melting Point: 357 °C.

Facts on this page are taken from PubChem (US National Library of Medicine) and Wikidata. Grade-specific data — assay, moisture, particle size, packaging, shelf life — is issued per batch on the COA and is not published here.