CompoundList
Sign in
Food additives, sugars and sweeteners

Caffeine vs theobromine

Caffeine (C8H10N4O2, CAS 58-08-2) and theobromine (C7H8N4O2, CAS 83-67-0) are both listed under skin conditioning agents and actives.

Caffeine has a molar mass of 194.19 g/mol, theobromine 180.17 g/mol.

Measured boiling points are 178 °C for caffeine and 290 to 295 for theobromine.

Both carry the GHS signal word Warning.

On CompoundList, 276 suppliers list caffeine and 111 suppliers list theobromine.

Data last updated 7 October 2026

Caffeine and theobromine compared side by side
Caffeine chemical structure, C8H10N4O2, CAS 58-08-2
Caffeine
Theobromine chemical structure, C7H8N4O2, CAS 83-67-0
Theobromine
Identity
Name in our databaseCaffeineTheobromine
CAS number58-08-283-67-0
Molecular formulaC8H10N4O2C7H8N4O2
Molar mass194.19 g/mol180.17 g/mol
IUPAC name1,3,7-trimethylpurine-2,6-dione3,7-dimethylpurine-2,6-dione
EC number200-362-1201-494-2
Physical properties
AppearanceWhite, prismatic crystalsMonoclinic needles (/crystalline structure is/ lamellar twining on 001 /axis/) from water
Melting point236.2 °C357 °C
Boiling point178 °C290 to 295
Density1.23 g/cm³1.522 g/cm³ at 20 °C, relative density: 1.522 at 20 °C
SolubilitySolubility in water is increased by alkali benzoates, cinnamates, citrates or salicylatesIn water, 330 mg/L at 25 °C
LogP (octanol/water)Computed from the structure-1.03-1.04
Safety (GHS)
Signal wordWarningWarning
Pictograms
GHS07: Harmful or irritant
GHS07: Harmful or irritant
GHS08: Serious health hazard
Hazard statements
  • H302 Harmful if swallowed.
  • H302 Harmful if swallowed.
  • H319 Causes serious eye irritation.
  • H351 Suspected of causing cancer.
UN numberUN 1544Not recorded
Uses and classification
Uses and functions
  • CNS agents
  • Skin conditioning agents
  • Fragrance ingredients
  • Adenosine receptor antagonist
  • Adjuvant
  • Analgesic
  • Cardiovascular drugs
  • Respiratory and anti-allergy drugs
  • Skin conditioning agents
  • Fragrance ingredients
  • Adenosine receptor antagonist
  • Animal metabolite
CategoryPharmaceuticals and APIs › Central nervous system drugsPharmaceuticals and APIs › Cardiovascular and metabolic drugs
HS code293930Caffeine and its salts293979Alkaloids, natural or reproduced by synthesis, and their salts, ethers, esters and other…
Market on CompoundList
Suppliers276 suppliers111 suppliers
Supplier countries40 countries, most in India, United States, China17 countries, most in China, United States, India
Price rangeOnly prices set by suppliers who manage their own profilePrice on requestPrice on request

Measured and computed values as shown on each chemical page, plus live listings on CompoundList. Details may have changed, please confirm them with the supplier. Safety data is a summary, not an SDS.

Caffeine
Theobromine

More comparisons

Other common chemical pairs, compared the same way.