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Caffeine

CAS 58-08-2C8H10N4O2194.19 g/mol

Caffeine is a trimethylxanthine in which the three methyl groups are located at positions 1, 3, and 7. A purine alkaloid that occurs naturally in tea and coffee. It has a role as a geroprotector, a mutagen, a central nervous system stimulant, a psychotropic drug, a diuretic, a xenobiotic, an EC 3.1.4.* (phosphoric diester hydrolase) inhibitor, an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor, an adenosine A2A receptor antagonist, an adjuvant, a food additive, a ryanodine receptor agonist, an adenosine receptor antagonist, a mouse metabolite, a plant metabolite, a fungal metabolite, an environmental contaminant and a human blood serum metabolite. It is a purine alkaloid and a trimethylxanthine.

IUPAC: 1,3,7-trimethylpurine-2,6-dione

Caffeine molecular structure

PubChem

Physical & Chemical Properties

Physical and chemical properties
Melting Point460 °F (NTP, 1992)
Boiling Point352 °F at 760 mmHg (sublimes) (NTP, 1992)
Density1.23 at 64 °F (NTP, 1992) - Denser than water; will sink
Solubility10 to 50 mg/mL at 73 °F (NTP, 1992)
Vapor Pressure0.00000001 [mmHg]
pHpH = 6.9 (1% solution)
AppearanceCaffeine appears as odorless white powder or white glistening needles, usually melted together. Bitter taste. Solutions in water are neutral to litmus. Odorless. (NTP, 1992)

Data: PubChem · Last updated: 4/20/2026

GHS Classification

No GHS classification data available.

Classification data is sourced from ECHA.

Regulatory Compliance

TSCA

Listed

note: Status based on EPA TSCA Active Inventory · inventory name: TSCA Chemical Substance Inventory

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SVHC

Not Listed

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FDA GRAS

Not Listed

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HS Code(s): 2939

Data: UN Comtrade

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