Ingredient Dictionary

THEOBROMINE

Theobromine is a dimethylxanthine having the two methyl groups located at positions 3 and 7.

Definition

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.

Source: PubChem

US FDA substance register · UNII OBD445WZ5P · registered name THEOBROMINE · single chemical substance

Source: US FDA Unique Ingredient Identifier (UNII)

Cosmetic roles

Listed as a fragrance-composition material (not a claim that it adds scent)FRAGRANCEKeeps skin in good condition (CosIng catch-all)SKIN CONDITIONING

Safety & regulatory references

Not classified under Korea’s toxic-substance GHS list

Source: Korea toxic substances GHS register (NIER)

Other restriction: ban substances that deplete the ozone layer

Source: EU CosIng ingredient list

Reviewed by CIR: Safety Assessment of Methylxanthines as Used in Cosmetics

Source: US Cosmetic Ingredient Review (CIR)

More data — names, identifiers, properties, test records, literature

Official labels & definitions

JCIA labelling name テオブロミン: 本品は、次の化学式で表される複素環式化合物である。

Source: JCIA labelling names (Japan)

Names & identifiers

THEOBROMINEINCI테오브로민Korean label name (MFDS standard)1H-Purine-2,6-dione, 3,7-dihydro-3,7-dimethyl-SynonymテオブロミンJapanese labelling name

CAS No.chemical registry number: 83-67-0
EC No.EU chemical inventory number: 201-494-2
DTXSIDUS EPA chemical ID: DTXSID9026132
DTXCIDUS EPA compound ID: DTXCID506132

IUPAC: 3,7-Dimethyl-3,7-dihydro-1H-purine-2,6-dione
Molecular formula: C7H8N4O2
Molecular weight: 180.167 g/mol

Measured properties

Appearance: solid
Colour: white
Melting/freezing point: 357 ℃
Initial boiling point and range: 290 ℃()
Water solubility: 0.005 g/㎖
n-Octanol/water partition coefficient (Kow): -0.78
Molecular weight: 180.16

Values measured on the substance itself. The KOSHA data are a reference for writing and reviewing safety data sheets, not a specification for a commercial raw material.

Source: KOSHA safety data sheets (Korea)

What products actually use it for

What the 4 products reported to the US EPA with this ingredient use it for. Products outside cosmetics are included, so the top few rows are its main uses.

Flavouring and nutrient2
Deodorizer1
Softener and conditioner1

Source: US EPA CompTox dashboard

Irritation and sensitisation studies

3 skin studies and 1 eye studies are on record.

Classed as low1

The study conclusions largely agree (100%). These tests are on the raw material itself; irritation at the amount in a finished product is a different question.

See all 4 studies

Not likely to be sensitizing
skin sensitisation: in vivo (LLNA) · Screening · according to OECD Guideline 429 (Skin Sensitisation: Local Lymph Node Assay)
Classification not possible
Skin Irritation · Screening
Classification not possible
Skin Sensitization · Screening
Classification not possible
Eye Irritation · Screening