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Caffeine (data page)

Summary

This page provides supplementary chemical data on caffeine.

Caffeine
Hybrid skeletal structure of the caffeine molecule
Hybrid skeletal structure of the caffeine molecule
Names
IUPAC names
1,3,7-Trimethyl-3,7-dihydro-1H-purine-2,6-dione
1,3,7-trimethyl-1H-purine-2,6(3H,7H)-dione
3,7-dihydro-1,3,7-trimethyl-1H-purine-2,6-dione
Caffeine
Identifiers
  • 58-08-2 checkY
3D model (JSmol)
  • Interactive image
  • Interactive image
17705
ChEBI
  • CHEBI:27732 checkY
ChEMBL
  • ChEMBL113 checkY
ChemSpider
  • 2424 checkY
DrugBank
  • DB00201 checkY
EC Number
  • 200-362-1
103040
  • 407
KEGG
  • D00528 checkY
  • 2519
RTECS number
  • EV6475000
UNII
  • 3G6A5W338E checkY
  • InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3 checkY
    Key: RYYVLZVUVIJVGH-UHFFFAOYSA-N checkY
  • InChI=1/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3
    Key: RYYVLZVUVIJVGH-UHFFFAOYAW
  • O=C2N(c1ncn(c1C(=O)N2C)C)C
  • Cn1cnc2c1c(=O)n(c(=O)n2C)C
Caffeine
Properties
C8H10N4O2
Molar mass 194.194 g·mol−1
Appearance Odorless, white needles or powder
Density 1.23 g/cm3, solid[1]
Melting point 227 to 228 °C (441 to 442 °F; 500 to 501 K) (anhydrous)
234 to 235 °C (453 to 455 °F; 507 to 508 K) (monohydrate)
Boiling point 178 °C (352 °F; 451 K) (sublimation)
2.17 g/100 mL (25 °C)
18.0 g/100 mL (80 °C)
67.0 g/100 mL (100 °C)
Acidity (pKa) −0.13–1.22[2]
3.64 D (calculated)
Caffeine
Hazards
GHS labelling:[4]
GHS07: Exclamation mark
Warning
H302
P264, P270, P301+P312, P501
NFPA 704 (fire diamond)
NFPA 704 four-colored diamondHealth 2: Intense or continued but not chronic exposure could cause temporary incapacitation or possible residual injury. E.g. chloroformFlammability 0: Will not burn. E.g. waterInstability 0: Normally stable, even under fire exposure conditions, and is not reactive with water. E.g. liquid nitrogenSpecial hazards (white): no code
2
0
0
Lethal dose or concentration (LD, LC):
192 mg/kg (rat, oral)[3]
Safety data sheet (SDS) ICSC 0405
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References edit

  1. ^ Caffeine Archived 2011-12-31 at the Wayback Machine, International Occupational Safety and Health Information Centre (CIS)
  2. ^ This is the pKa for protonated caffeine, given as a range of values included in Harry G. Brittain, Richard J. Prankerd (2007). Profiles of Drug Substances, Excipients and Related Methodology, volume 33: Critical Compilation of pKa Values for Pharmaceutical Substances. Academic Press. ISBN 978-0-12-260833-9.
  3. ^ Peters, Josef M. (1967). "Factors Affecting Caffeine Toxicity: A Review of the Literature". The Journal of Clinical Pharmacology and the Journal of New Drugs. 7 (3): 131–141. doi:10.1002/j.1552-4604.1967.tb00034.x. Archived from the original on 2008-06-10. Retrieved 2011-09-25.
  4. ^ Merck 102584